Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Trial: 6Herb: 12Ingredient: 1Meta-analysis: 4Reference: 1Target: 12Links: 35
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20470
- Core Entity Id
- 25934
- Source Entity Count
- 1
- Preferred Name
- Ifp
- Name En
- Pubchem Id
- 753
- Smiles Canonical
- C(C(CO)O)O
- Molecular Formula
- C3H8O3
- Molecular Weight
- 92.0940
- Inchikey
- PEDCQBHIVMGVHV-UHFFFAOYSA-N
- Inchi
- InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2
- Isomeric Smiles
- C(C(CO)O)O
- Cas Id
- Ob Score
- 72.8736
- Mol Logp
- -1.6681
- Num H Donors
- 3
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.3810
- Polar Surface Area
- 60.6900
- Molecular Volume
- 78.2000
- Alogp
- -1.4090
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ifp
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Glycerol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Glycerol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Glycerol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Glycerol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
IFP; glycerol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Ifp
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ifp
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ifp
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
glycerol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
石栗子;酒;白药子;莳萝子;石榴根
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIU LI XIANG ;SHI LI ZI;JIU;SHI LIY GEN;SHI LI ZI ;BAI YAO ZI;SHI LUO ZI;BAI YAO ZI;SHI LIU GEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Jasminorange;Belgaum Walnut Seed;BeIgaum WaI nut Seed;Oriental Stephania;Dill Fruit;Oriental Stephania;Pomegranate Seed
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1,2,3-PROPANETRIOL, HOMOPOLYMER
Role
alias
Source
TCMBank
Preferred
No
Name
1,2,3-Propanetriol
Role
alias
Source
TCMBank
Preferred
No
Name
1,2,3-Propanetriol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2,3-Propanetriol
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2,3-trihydroxypropane
Role
alias
Source
TCMBank
Preferred
No
Name
1,2,3-trihydroxypropane
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2,3-trihydroxypropane
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2,3-trihydroxypropanol
Role
alias
Source
TCMBank
Preferred
No
Name
15523_RIEDEL
Role
alias
Source
TCMBank
Preferred
No
Name
15524_RIEDEL
Role
alias
Source
TCMBank
Preferred
No
Name
175385-78-1
Role
alias
Source
TCMBank
Preferred
No
Name
191612_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
25618-55-7
Role
alias
Source
TCMBank
Preferred
No
Name
29796-42-7
Role
alias
Source
TCMBank
Preferred
No
Name
30049-52-6
Role
alias
Source
TCMBank
Preferred
No
Name
33224_RIEDEL
Role
alias
Source
TCMBank
Preferred
No
Name
37228-54-9
Role
alias
Source
TCMBank
Preferred
No
Name
4-01-00-02751 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
44892U_SUPELCO
Role
alias
Source
TCMBank
Preferred
No
Name
49767_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
49770_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
49771_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
49781_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
49782_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
49927_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
56-81-5
Role
alias
Source
HERB_v2
Preferred
No
Name
56-81-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
56-81-5
Role
alias
Source
TCMBank
Preferred
No
Name
64333-26-2
Role
alias
Source
TCMBank
Preferred
No
Name
75398-78-6
Role
alias
Source
TCMBank
Preferred
No
Name
78630-16-7
Role
alias
Source
TCMBank
Preferred
No
Name
8013-25-0
Role
alias
Source
TCMBank
Preferred
No
Name
8043-29-6
Role
alias
Source
TCMBank
Preferred
No
Name
90 Technical glycerine
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-00091
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0635685
Role
alias
Source
TCMBank
Preferred
No
Name
Biodiesel impurity
Role
alias
Source
TCMBank
Preferred
No
Name
Bulbold
Role
alias
Source
TCMBank
Preferred
No
Name
C00116
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 2295
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:17754
Role
alias
Source
TCMBank
Preferred
No
Name
CRY
Role
alias
Source
TCMBank
Preferred
No
Name
Caswell No. 469
Role
alias
Source
TCMBank
Preferred
No
Name
Citifluor AF 2
Role
alias
Source
TCMBank
Preferred
No
Name
Clyzerin, wasserfrei [German]
Role
alias
Source
TCMBank
Preferred
No
Name
Concentrated glycerin
Role
alias
Source
TCMBank
Preferred
No
Name
Concentrated glycerin (JP15)
Role
alias
Source
TCMBank
Preferred
No
Name
Cristal
Role
alias
Source
TCMBank
Preferred
No
Name
D-glycerol
Role
alias
Source
TCMBank
Preferred
No
Name
D00028
Role
alias
Source
TCMBank
Preferred
No
Name
Dagralax
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 200-289-5
Role
alias
Source
TCMBank
Preferred
No
Name
EPA Pesticide Chemical Code 063507
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA No. 2525
Role
alias
Source
TCMBank
Preferred
No
Name
G1901_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
G2025_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
G2289_SIAL
Role
alias
Source
TCMBank
Preferred
No
Name
G5516_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
G6279_SIAL
Role
alias
Source
TCMBank
Preferred
No
Name
G7043_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
G7757_SIAL
Role
alias
Source
TCMBank
Preferred
No
Name
G7893_SIAL
Role
alias
Source
TCMBank
Preferred
No
Name
G8773_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
G9012_SIAL
Role
alias
Source
TCMBank
Preferred
No
Name
G9281_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
G9406_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
GLYCEROL
Role
alias
Source
TCMBank
Preferred
No
Name
GOL
Role
alias
Source
TCMBank
Preferred
No
Name
Glicerina [DCIT]
Role
alias
Source
TCMBank
Preferred
No
Name
Glicerol [INN-Spanish]
Role
alias
Source
TCMBank
Preferred
No
Name
Glyceol
Role
alias
Source
TCMBank
Preferred
No
Name
Glycerin (JP15/USP)
Role
alias
Source
TCMBank
Preferred
No
Name
Glycerin [JAN]
Role
alias
Source
TCMBank
Preferred
No
Name
Glycerin mist
Role
alias
Source
TCMBank
Preferred
No
Name
Glycerin, anhydrous
Role
alias
Source
TCMBank
Preferred
No
Name
Glycerin, concentrated
Role
alias
Source
TCMBank
Preferred
No
Name
Glycerin, concentrated (JAN)
Role
alias
Source
TCMBank
Preferred
No
Name
Glycerin, natural
Role
alias
Source
TCMBank
Preferred
No
Name
Glycerin, synthetic
Role
alias
Source
TCMBank
Preferred
No
Name
Glycerine
Role
alias
Source
HERB_v2
Preferred
No
Name
Glycerine
Role
alias
Source
TCMBank
Preferred
No
Name
Glycerine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glycerine mist
Role
alias
Source
TCMBank
Preferred
No
Name
Glycerinum
Role
alias
Source
TCMBank
Preferred
No
Name
Glyceritol
Role
alias
Source
TCMBank
Preferred
No
Name
Glyceritol
Role
alias
Source
HERB_v2
Preferred
No
Name
Glyceritol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glycerol polymer
Role
alias
Source
TCMBank
Preferred
No
Name
Glycerol solution
Role
alias
Source
TCMBank
Preferred
No
Name
Glycerol, polymers
Role
alias
Source
TCMBank
Preferred
No
Name
Glycerol-1,2,3-3H
Role
alias
Source
TCMBank
Preferred
No
Name
Glycerol-1,3-14C
Role
alias
Source
TCMBank
Preferred
No
Name
Glycerol-Gelatine
Role
alias
Source
TCMBank
Preferred
No
Name
Glycerol-[2-3H]
Role
alias
Source
TCMBank
Preferred
No
Name
Glycerolum [INN-Latin]
Role
alias
Source
TCMBank
Preferred
No
Name
Glycyl alcohol
Role
alias
Source
HERB_v2
Preferred
No
Name
Glycyl alcohol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glycyl alcohol
Role
alias
Source
TCMBank
Preferred
No
Name
Glyrol
Role
alias
Source
TCMBank
Preferred
No
Name
Glysanin
Role
alias
Source
TCMBank
Preferred
No
Name
Glyzerin
Role
alias
Source
TCMBank
Preferred
No
Name
Grocolene
Role
alias
Source
TCMBank
Preferred
No
Name
HL 80
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 492
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H
Role
alias
Source
TCMBank
Preferred
No
Name
Incorporation factor
Role
alias
Source
TCMBank
Preferred
No
Name
L-glycerol
Role
alias
Source
TCMBank
Preferred
No
Name
LS-1377
Role
alias
Source
TCMBank
Preferred
No
Name
MOON
Role
alias
Source
TCMBank
Preferred
No
Name
MolMap_000024
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00090950-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00090950-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00090950-03
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 9230
Role
alias
Source
TCMBank
Preferred
No
Name
Oelsuess
Role
alias
Source
TCMBank
Preferred
No
Name
Ophthalgan
Role
alias
Source
TCMBank
Preferred
No
Name
Optim
Role
alias
Source
TCMBank
Preferred
No
Name
Osmoglyn
Role
alias
Source
TCMBank
Preferred
No
Name
PGL 300
Role
alias
Source
TCMBank
Preferred
No
Name
PGL 500
Role
alias
Source
TCMBank
Preferred
No
Name
PGL 700
Role
alias
Source
TCMBank
Preferred
No
Name
PROPANE-1,2,3-TRIOL
Role
alias
Source
itcmdb_public
Preferred
No
Name
PROPANE-1,2,3-TRIOL
Role
alias
Source
TCMBank
Preferred
No
Name
PROPANE-1,2,3-TRIOL
Role
alias
Source
HERB_v2
Preferred
No
Name
Polyglycerin
Role
alias
Source
TCMBank
Preferred
No
Name
Polyglycerine
Role
alias
Source
TCMBank
Preferred
No
Name
Polyglycerol
Role
alias
Source
TCMBank
Preferred
No
Name
Polyhydric alcohols
Role
alias
Source
TCMBank
Preferred
No
Name
Propanetriol
Role
alias
Source
TCMBank
Preferred
No
Name
Propanetriol (VAN)
Role
alias
Source
TCMBank
Preferred
No
Name
Synthetic glycerin
Role
alias
Source
TCMBank
Preferred
No
Name
Synthetic glycerine
Role
alias
Source
TCMBank
Preferred
No
Name
Tegin M
Role
alias
Source
TCMBank
Preferred
No
Name
Trihydroxypropane
Role
alias
Source
itcmdb_public
Preferred
No
Name
Trihydroxypropane
Role
alias
Source
TCMBank
Preferred
No
Name
Trihydroxypropane
Role
alias
Source
HERB_v2
Preferred
No
Name
Unigly G 2
Role
alias
Source
TCMBank
Preferred
No
Name
Unigly G 6
Role
alias
Source
TCMBank
Preferred
No
Name
Vitrosupos
Role
alias
Source
TCMBank
Preferred
No
Name
W252506_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: Q1YQ1Q
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00895048
Role
alias
Source
TCMBank
Preferred
No
Name
c0066
Role
alias
Source
TCMBank
Preferred
No
Name
glycerin
Role
alias
Source
TCMBank
Preferred
No
Name
glycerin
Role
alias
Source
itcmdb_public
Preferred
No
Name
glycerin
Role
alias
Source
HERB_v2
Preferred
No
Name
glycerol
Role
alias
Source
HERB_v2
Preferred
No
Name
glycerol
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
GlycerolIFP; glycerol石栗子;酒;白药子;莳萝子;石榴根JIU LI XIANG ;SHI LI ZI;JIU;SHI LIY GEN;SHI LI ZI ;BAI YAO ZI;SHI LUO ZI;BAI YAO ZI;SHI LIU GENCommon Jasminorange;Belgaum Walnut Seed;BeIgaum WaI nut Seed;Oriental Stephania;Dill Fruit;Oriental Stephania;Pomegranate Seed1,2,3-PROPANETRIOL, HOMOPOLYMER1,2,3-Propanetriol1,2,3-trihydroxypropane1,2,3-trihydroxypropanol15523_RIEDEL15524_RIEDEL175385-78-1191612_ALDRICH25618-55-729796-42-730049-52-633224_RIEDEL37228-54-94-01-00-02751 (Beilstein Handbook Reference)44892U_SUPELCO49767_FLUKA49770_FLUKA49771_FLUKA49781_FLUKA49782_FLUKA49927_FLUKA56-81-564333-26-275398-78-678630-16-78013-25-08043-29-690 Technical glycerineAI3-00091BRN 0635685Biodiesel impurityBulboldC00116CCRIS 2295CHEBI:17754CRYCaswell No. 469Citifluor AF 2Clyzerin, wasserfrei [German]Concentrated glycerinConcentrated glycerin (JP15)CristalD-glycerolD00028DagralaxEINECS 200-289-5EPA Pesticide Chemical Code 063507FEMA No. 2525G1901_SIGMAG2025_SIGMAG2289_SIALG5516_SIGMAG6279_SIALG7043_SIGMAG7757_SIALG7893_SIALG8773_SIGMAG9012_SIALG9281_SIGMAG9406_SIGMAGOLGlicerina [DCIT]Glicerol [INN-Spanish]GlyceolGlycerin (JP15/USP)Glycerin [JAN]Glycerin mistGlycerin, anhydrousGlycerin, concentratedGlycerin, concentrated (JAN)Glycerin, naturalGlycerin, syntheticGlycerineGlycerine mistGlycerinumGlyceritolGlycerol polymerGlycerol solutionGlycerol, polymersGlycerol-1,2,3-3HGlycerol-1,3-14CGlycerol-GelatineGlycerol-[2-3H]Glycerolum [INN-Latin]Glycyl alcoholGlyrolGlysaninGlyzerinGrocoleneHL 80HSDB 492InChI=1/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2HIncorporation factorL-glycerolLS-1377MOONMolMap_000024NCGC00090950-01NCGC00090950-02NCGC00090950-03NSC 9230OelsuessOphthalganOptimOsmoglynPGL 300PGL 500PGL 700PROPANE-1,2,3-TRIOLPolyglycerinPolyglycerinePolyglycerolPolyhydric alcoholsPropanetriolPropanetriol (VAN)Synthetic glycerinSynthetic glycerineTegin MTrihydroxypropaneUnigly G 2Unigly G 6VitrosuposW252506_ALDRICHWLN: Q1YQ1QZINC00895048c0066glycerin
Cross References
Trusted external identifiers retained for this final record.
Cas
8043-29-6
Herb
HBIN028102HBIN028104HBIN029981
Npass
NPC157340NPC278642
Tcmid
335968807
Tcmsp
MOL001732
Sym Map
SMIT04101SMIT15643
Pub Chem
753
Tcmbank
TCMBANKIN055991TCMBANKIN057946
Etcm Ingredient
glycerol
Itcmdb Generated
ITX-INGREDIENT-38824B752CB9ITX-INGREDIENT-DB4F0AC09536ITX-INGREDIENT-EE628D3BC02E
Attributes
Merged source attributes and domain-specific metadata.
Ic
1.91829
Jx
2.57178
Jy
2.81366
Bic
0.82616
Cic
0.66666
Phi
3.02321
Sic
0.74209
Log D
-1.409
Sc 0
6
Sc 1
5
Sc 2
5
Type
Other ingredientsOther ingredients,Metabolic ingredients
Alog P
-1.409
Chi 0
4.99156
Chi 1
2.80806
Chi 2
1.92166
In Ch I
InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2
Mol Wt
92.09399999999998
Pmi X
8.46223
Energy
1.34
Sc 3 C
1
Sc 3 P
4
Smiles
C(C(CO)O)OO([H])C([H])([H])C([H])(O[H])C([H])([H])O[H]
Zagreb
20
Chi 3 C
0.28867
Chi 3 P
1.39384
Chi V 0
3.3332
Chi V 1
1.70715
Chi V 2
1.01897
Kappa 1
6
Kappa 2
3.2
Kappa 3
3
Mol Log P
-1.6681
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
20.516
Chi 3 Ch
0
Dipole X
0.0002
Dipole Y
-1.62846
Dipole Z
0.16101
Iac Mean
1.41379
In Ch Ikey
PEDCQBHIVMGVHV-UHFFFAOYSA-N
Is Chiral
0
Ob Score
72.87356272.8735623472.874
Suppress
0
Tcm Name
石栗子;酒;白药子;莳萝子;石榴根
Chi V 3 C
0.12909
Chi V 3 P
0.42149
Es Sum D O
0
Es Sum T N
0
E Adj Equ
24.2738
E Adj Mag
33.2193
Hba Count
0
Hbd Count
3
Iac Total
19.7932
Jurs Rasa
0.36418
Jurs Rncg
0.33482
Jurs Rncs
16.7896
Jurs Rpcg
0.41218
Jurs Rpcs
5.4754
Jurs Rpsa
0.63581
Jurs Sasa
226.151
Jurs Tasa
82.3604
Jurs Tpsa
143.79
Num Atoms
6
Num Bonds
5
Num Rings
0
Shadow Xy
26.4767
Shadow Xz
22.2241
Shadow Yz
14.2018
Shadow Nu
2.00984
Tcm Name2
JIU LI XIANG ;SHI LI ZI;JIU;SHI LIY GEN;SHI LI ZI ;BAI YAO ZI;SHI LUO ZI;BAI YAO ZI;SHI LIU GEN
V Adj Equ
30.6866
V Adj Mag
33.2193
Mol2 Path
/TCM_database/2003_3d_all/3481.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
1.63639
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
24.016
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
5.88
Kappa 2 Am
3.08491
Kappa 3 Am
2.88
Num Hdonors
3
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-61.4297
Jurs Dpsa 3
62.6215
Jurs Fnsa 1
0.63581
Jurs Fnsa 2
-0.74731
Jurs Fnsa 3
-0.24923
Jurs Fpsa 1
0.36418
Jurs Fpsa 2
0.08844
Jurs Fpsa 3
0.02768
Jurs Pnsa 1
143.79
Jurs Pnsa 2
-169.004
Jurs Pnsa 3
-56.3613
Jurs Ppsa 1
82.3604
Jurs Ppsa 3
6.26017
Jurs Wnsa 1
32.5182
Jurs Wnsa 2
-38.2204
Jurs Wnsa 3
-12.7462
Jurs Wpsa 1
18.6259
Jurs Wpsa 3
1.41574
Num Pi Bonds
0
Tcm Name En
Common Jasminorange;Belgaum Walnut Seed;BeIgaum WaI nut Seed;Oriental Stephania;Dill Fruit;Oriental Stephania;Pomegranate Seed
Admet Psa 2 D
62.446
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
3
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.73
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.954
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
3
Admet Alog P98
-1.409
Admet Ext Ppb
-10.5051
Drug Likeness
0.381
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
0
Es Count S Ch3
0
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
3
Num Fragments
1
Num Hydrogens
8
Num Ring Bonds
0
Organic Count
6
Rad Of Gyration
1.35827
Shadow Xyfrac
0.6287
Shadow Xzfrac
0.71875
Shadow Yzfrac
0.67777
Strain Energy
1.47
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
92.0473
Molecular Sasa
247.87
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
7.88323
Shadow Ylength
5.34212
Shadow Zlength
3.92231
Admet Bbb Level
4
Isomeric Smiles
C(C(CO)O)O
Molecular Savol
215.29
Molecule Weight
92.11
Num Atom Classes
4
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.240414
Admet Solubility
2.364
Canonical Smiles
C(C(CO)O)O
Herb Alias Names
glycerin56-81-5PROPANE-1,2,3-TRIOLGlycerine1,2,3-PropanetriolTrihydroxypropaneGlyceritolGlycyl alcohol1,2,3-trihydroxypropane
Minimized Energy
-0.13
Molecular Weight
92.050
Molecular Volume
78.2
Molecular Weight
92.09 g/mol92.0938
Molecule Formula
C3H8O3
Num Macro Chains
0
Molecular Formula
C3H8O3
Molecular Formula
C3H8O3
Molecular Formula
C3H8O3
Num Rotatable Bonds
2
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
6
Num Explicit Bonds
5
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
2
Molecular Polar Sasa
123.156
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
0.907
Admet Ext Hepatotoxic
-4.68828
Admet Unknown Alog P98
0
Molecular Surface Area
109.07
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
60.69
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.496
Admet Ext Ppb Applicability#Md
9.83717
Fda Maximum Daily Dose (Fdamdd)
0.003
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.4115
Admet Ext Ppb Applicability#Mdpvalue
0.937395
Molecular Fractional Polar Surface Area
0.556
Admet Ext Hepatotoxic Applicability#Md
5.32653
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.010016
Admet Ext Hepatotoxic Applicability#Mdpvalue
1
Quantitative Estimate Of Drug Likeness（Qed）
0.381