Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16893
- Core Entity Id
- 21946
- Source Entity Count
- 1
- Preferred Name
- Oil garlic
- Name En
- Pubchem Id
- 11617
- Smiles Canonical
- C=CCSCC=C
- Molecular Formula
- C6H10S
- Molecular Weight
- 114.2130
- Inchikey
- UBJVUCKUDDKUJF-UHFFFAOYSA-N
- Inchi
- InChI=1S/C6H10S/c1-3-5-7-6-4-2/h3-4H,1-2,5-6H2
- Isomeric Smiles
- C=CCSCC=C
- Cas Id
- Ob Score
- 74.8135
- Mol Logp
- 2.0916
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.3980
- Polar Surface Area
- 25.3000
- Molecular Volume
- 99.4600
- Alogp
- 2.0280
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Diallyl sulfide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Diallyl sulfide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Oil Garlic
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Oil garlic
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Oil garlic
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Oil garlic; allyl monosulfide; diallyl sulfide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
diallyl sulfide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
薤白
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Allium chinense
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
XIE BAI
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(CH2=CHCH2)2S
Role
alias
Source
TCMBank
Preferred
No
Name
1-Propene, 3,3'-thiobis-
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Propene, 3,3'-thiobis-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Propene, 3,3'-thiobis-
Role
alias
Source
TCMBank
Preferred
No
Name
1-Propene,3'-thiobis-
Role
alias
Source
TCMBank
Preferred
No
Name
1-prop-2-enylthioprop-2-ene
Role
alias
Source
TCMBank
Preferred
No
Name
132879-26-6
Role
alias
Source
TCMBank
Preferred
No
Name
2-Propenyl sulphide
Role
alias
Source
TCMBank
Preferred
No
Name
3,3'-Thiobis-1-propene, 9CI
Role
alias
Source
TCMBank
Preferred
No
Name
3,3'-thiobis(prop-1-ene)
Role
alias
Source
TCMBank
Preferred
No
Name
3,3-Thiobis(1-propene)
Role
alias
Source
TCMBank
Preferred
No
Name
3-(Allylsulfanyl)-1-propene
Role
alias
Source
TCMBank
Preferred
No
Name
3-(allylthio)prop-1-ene
Role
alias
Source
TCMBank
Preferred
No
Name
3-(prop-2-en-1-ylsulfanyl)prop-1-ene
Role
alias
Source
TCMBank
Preferred
No
Name
3-Allylsulfanyl-propene
Role
alias
Source
TCMBank
Preferred
No
Name
3-allylsulfanylprop-1-ene
Role
alias
Source
TCMBank
Preferred
No
Name
3-prop-2-enylsulfanylprop-1-ene
Role
alias
Source
TCMBank
Preferred
No
Name
32660_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
4-01-00-02097 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
4-Thia-1,6-heptadiene
Role
alias
Source
TCMBank
Preferred
No
Name
592-88-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
592-88-1
Role
alias
Source
HERB_v2
Preferred
No
Name
592-88-1
Role
alias
Source
TCMBank
Preferred
No
Name
60G7CF7CWZ
Role
alias
Source
TCMBank
Preferred
No
Name
7490AF
Role
alias
Source
TCMBank
Preferred
No
Name
A0235
Role
alias
Source
TCMBank
Preferred
No
Name
A35801_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L1XQU
Role
alias
Source
TCMBank
Preferred
No
Name
ACMC-209mc0
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-18865
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-109731
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS015897442
Role
alias
Source
TCMBank
Preferred
No
Name
AN-46219
Role
alias
Source
TCMBank
Preferred
No
Name
ANW-33214
Role
alias
Source
TCMBank
Preferred
No
Name
Allyl monosulfide
Role
alias
Source
HERB_v2
Preferred
No
Name
Allyl monosulfide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Allyl monosulfide
Role
alias
Source
TCMBank
Preferred
No
Name
Allyl sulfide
Role
alias
Source
TCMBank
Preferred
No
Name
Allyl sulfide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Allyl sulfide
Role
alias
Source
HERB_v2
Preferred
No
Name
Allyl sulfide, 97%
Role
alias
Source
TCMBank
Preferred
No
Name
Allyl sulfide, >=97%, FG
Role
alias
Source
TCMBank
Preferred
No
Name
Allyl sulfide, United States Pharmacopeia (USP) Reference Standard
Role
alias
Source
TCMBank
Preferred
No
Name
Allyl sulfide, analytical standard
Role
alias
Source
TCMBank
Preferred
No
Name
Allyl sulphide
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50318452
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 1736016
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_003591
Role
alias
Source
TCMBank
Preferred
No
Name
C-27437
Role
alias
Source
TCMBank
Preferred
No
Name
C08370
Role
alias
Source
TCMBank
Preferred
No
Name
C6H10S
Role
alias
Source
TCMBank
Preferred
No
Name
CC-26436
Role
alias
Source
TCMBank
Preferred
No
Name
CCG-40295
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 3252
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:4489
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL170458
Role
alias
Source
TCMBank
Preferred
No
Name
CJ-05229
Role
alias
Source
TCMBank
Preferred
No
Name
CJ-24086
Role
alias
Source
TCMBank
Preferred
No
Name
CTK3J0495
Role
alias
Source
TCMBank
Preferred
No
Name
DB-053358
Role
alias
Source
TCMBank
Preferred
No
Name
DIALLYL SULFIDE
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID6060470
Role
alias
Source
TCMBank
Preferred
No
Name
Dially monosulfide
Role
alias
Source
TCMBank
Preferred
No
Name
Diallyl monosulfide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Diallyl monosulfide
Role
alias
Source
HERB_v2
Preferred
No
Name
Diallyl monosulfide
Role
alias
Source
TCMBank
Preferred
No
Name
Diallyl sulfide
Role
alias
Source
TCMBank
Preferred
No
Name
Diallyl sulphide
Role
alias
Source
HERB_v2
Preferred
No
Name
Diallyl sulphide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Diallyl sulphide
Role
alias
Source
TCMBank
Preferred
No
Name
Diallyl thioather
Role
alias
Source
TCMBank
Preferred
No
Name
Diallyl thioether
Role
alias
Source
HERB_v2
Preferred
No
Name
Diallyl thioether
Role
alias
Source
itcmdb_public
Preferred
No
Name
Diallyl thioether
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 209-775-1
Role
alias
Source
TCMBank
Preferred
No
Name
FCH1115787
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA 2042
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA No. 2042
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0624605
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 7333
Role
alias
Source
TCMBank
Preferred
No
Name
I09-0131
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C6H10S/c1-3-5-7-6-4-2/h3-4H,1-2,5-6H
Role
alias
Source
TCMBank
Preferred
No
Name
KB-49700
Role
alias
Source
TCMBank
Preferred
No
Name
KBio3_003027
Role
alias
Source
TCMBank
Preferred
No
Name
KS-00000X7D
Role
alias
Source
TCMBank
Preferred
No
Name
KSC490I9L
Role
alias
Source
TCMBank
Preferred
No
Name
LS-16414
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-7417537491
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00008658
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-003-665-654
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00095345-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00095345-02
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 20947
Role
alias
Source
TCMBank
Preferred
No
Name
Oil garlic
Role
alias
Source
TCMBank
Preferred
No
Name
Prop-1-ene-3,3'-thiobis
Role
alias
Source
TCMBank
Preferred
No
Name
Q-100687
Role
alias
Source
TCMBank
Preferred
No
Name
RP19166
Role
alias
Source
TCMBank
Preferred
No
Name
RTC-020290
Role
alias
Source
TCMBank
Preferred
No
Name
SBB060116
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL45800
Role
alias
Source
TCMBank
Preferred
No
Name
SDCCGMLS-0066835.P001
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_000793
Role
alias
Source
TCMBank
Preferred
No
Name
SPECTRUM1505293
Role
alias
Source
TCMBank
Preferred
No
Name
SR-05000002373
Role
alias
Source
TCMBank
Preferred
No
Name
SR-05000002373-1
Role
alias
Source
TCMBank
Preferred
No
Name
ST51046353
Role
alias
Source
TCMBank
Preferred
No
Name
STL453662
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum2_000837
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum3_001991
Role
alias
Source
TCMBank
Preferred
No
Name
TC-020290
Role
alias
Source
TCMBank
Preferred
No
Name
TRA0077955
Role
alias
Source
TCMBank
Preferred
No
Name
Thioallyl ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
Thioallyl ether
Role
alias
Source
HERB_v2
Preferred
No
Name
Thioallyl ether
Role
alias
Source
TCMBank
Preferred
No
Name
UBJVUCKUDDKUJF-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-60G7CF7CWZ
Role
alias
Source
TCMBank
Preferred
No
Name
W204218_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: 1U2S2U1
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC01531083
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC1531083
Role
alias
Source
TCMBank
Preferred
No
Name
di-2-Propenyl sulfide
Role
alias
Source
TCMBank
Preferred
No
Name
diallylsulfide
Role
alias
Source
itcmdb_public
Preferred
No
Name
paragraph signthornI(c)+/-u>>uAoAN
Role
alias
Source
TCMBank
Preferred
No
Name
5.理气药(22-22)
Role
level1_name
Source
TCMBank
Preferred
No
Name
qi-regulating medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
Allyl Monosulfide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
洋葱;葱白
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YANG CONG;CONG BAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Onion;Fistular Onion
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Diallyl sulfideOil garlic; allyl monosulfide; diallyl sulfide薤白Allium chinenseXIE BAI(CH2=CHCH2)2S1-Propene, 3,3'-thiobis-1-Propene,3'-thiobis-1-prop-2-enylthioprop-2-ene132879-26-62-Propenyl sulphide3,3'-Thiobis-1-propene, 9CI3,3'-thiobis(prop-1-ene)3,3-Thiobis(1-propene)3-(Allylsulfanyl)-1-propene3-(allylthio)prop-1-ene3-(prop-2-en-1-ylsulfanyl)prop-1-ene3-Allylsulfanyl-propene3-allylsulfanylprop-1-ene3-prop-2-enylsulfanylprop-1-ene32660_FLUKA4-01-00-02097 (Beilstein Handbook Reference)4-Thia-1,6-heptadiene592-88-160G7CF7CWZ7490AFA0235A35801_ALDRICHAC1L1XQUACMC-209mc0AI3-18865AIDS-109731AKOS015897442AN-46219ANW-33214Allyl monosulfideAllyl sulfideAllyl sulfide, 97%Allyl sulfide, >=97%, FGAllyl sulfide, United States Pharmacopeia (USP) Reference StandardAllyl sulfide, analytical standardAllyl sulphideBDBM50318452BRN 1736016BSPBio_003591C-27437C08370C6H10SCC-26436CCG-40295CCRIS 3252CHEBI:4489CHEMBL170458CJ-05229CJ-24086CTK3J0495DB-053358DTXSID6060470Dially monosulfideDiallyl monosulfideDiallyl sulphideDiallyl thioatherDiallyl thioetherEINECS 209-775-1FCH1115787FEMA 2042FEMA No. 2042FT-0624605HSDB 7333I09-0131InChI=1/C6H10S/c1-3-5-7-6-4-2/h3-4H,1-2,5-6HKB-49700KBio3_003027KS-00000X7DKSC490I9LLS-16414MCULE-7417537491MFCD00008658MolPort-003-665-654NCGC00095345-01NCGC00095345-02NSC 20947Prop-1-ene-3,3'-thiobisQ-100687RP19166RTC-020290SBB060116SCHEMBL45800SDCCGMLS-0066835.P001SPBio_000793SPECTRUM1505293SR-05000002373SR-05000002373-1ST51046353STL453662Spectrum2_000837Spectrum3_001991TC-020290TRA0077955Thioallyl etherUBJVUCKUDDKUJF-UHFFFAOYSA-NUNII-60G7CF7CWZW204218_ALDRICHWLN: 1U2S2U1ZINC01531083ZINC1531083di-2-Propenyl sulfidediallylsulfideparagraph signthornI(c)+/-u>>uAoAN5.理气药(22-22)qi-regulating medicinal洋葱;葱白YANG CONG;CONG BAICommon Onion;Fistular Onion
Cross References
Trusted external identifiers retained for this final record.
Cas
132879-26-6
Hit
C0011
Herb
HBIN015260HBIN023559HBIN037891
Npass
NPC156018NPC71230
Tcmid
3089034677953
Tcmsp
MOL008358
Sym Map
SMIT09664SMIT14250
Tcm Id
157461807818079199392137922396
Pub Chem
11617
Tcmbank
TCMBANKIN023153TCMBANKIN058050TCMBANKIN051708
Etcm Ingredient
Allyl monosulfide
Itcmdb Generated
ITX-INGREDIENT-A8CD677D91BAITX-INGREDIENT-613E69BD8302ITX-INGREDIENT-E4A656417F2B
Attributes
Merged source attributes and domain-specific metadata.
Ic
1.95021
Jx
2.57493
Jy
2.65297
Bic
0.65007
Cic
0.85714
Phi
5.68841
Sic
0.69467
Log D
2.028
Sc 0
7
Sc 1
6
Sc 2
5
Type
Other ingredients
Alog P
2.028
Chi 0
5.53553
Chi 1
3.41421
Chi 2
2.06066
In Ch I
InChI=1S/C6H10S/c1-3-5-7-6-4-2/h3-4H,1-2,5-6H2
Mol Wt
114.213
Pmi X
3.33531
Energy
-0.13
Sc 3 C
0
Sc 3 P
4
Smiles
C=CCSCC=CS(C([H])([H])C([H])=C([H])[H])C([H])([H])C([H])=C([H])[H]
Zagreb
22
37 Flag
37
Chi 3 C
0
Chi 3 P
1.2071
Chi V 0
5.20787
Chi V 1
3.36504
Chi V 2
2.18972
C Count
6
Kappa 1
7
Kappa 2
6
Kappa 3
6
Mol Log P
2.0916
N Count
0
O Count
0
P Count
0
Sc 3 Ch
0
S Count
1
Version
v1,v2
Alog P Mr
37.512
Chi 3 Ch
0
Dipole X
3e-05
Dipole Y
-0.14688
Dipole Z
6e-05
Iac Mean
1.22104
In Ch Ikey
UBJVUCKUDDKUJF-UHFFFAOYSA-N
Is Chiral
0
Ob Score
74.8135046874.81350574.814
Suppress
0
Tcm Name
薤白
Admet Bbb
0.473
Chi V 3 C
0
Chi V 3 P
1.41421
Es Sum D O
0
Es Sum T N
0
E Adj Equ
30.6866
E Adj Mag
33.2193
Hba Count
0
Hbd Count
0
Iac Total
20.7578
Jurs Rasa
1
Jurs Rncg
0.2945
Jurs Rncs
10.7628
Jurs Rpcg
0.5
Jurs Rpcs
14.6123
Jurs Rpsa
0
Jurs Sasa
285.076
Jurs Tasa
285.076
Jurs Tpsa
0
Num Atoms
7
Num Bonds
6
Num Rings
0
Shadow Xy
36.8963
Shadow Xz
33.2323
Shadow Yz
11.9133
Shadow Nu
3.11677
Tcm Name2
Allium chinense
V Adj Equ
39.3515
V Adj Mag
43.0196
Mol2 Path
/TCM_database/5.理气药(22-22)/薤白/structure/Allium chinense/diallyl sulfide.mol2
Reference
2, 6, 658
Chi V 3 Ch
0
Dipole Mag
0.14687
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
0
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
6.82999
Kappa 2 Am
5.82999
Kappa 3 Am
5.82999
Num Hdonors
0
Num Chains
1
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
7.154
Es Sum Dds N
0
Es Sum Ds Ch
3.793
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
-168.177
Jurs Dpsa 3
24.5664
Jurs Fnsa 1
0.79496
Jurs Fnsa 2
-0.41461
Jurs Fnsa 3
-0.08384
Jurs Fpsa 1
0.20503
Jurs Fpsa 2
0.00467
Jurs Fpsa 3
0.00233
Jurs Pnsa 1
226.626
Jurs Pnsa 2
-118.195
Jurs Pnsa 3
-23.9007
Jurs Ppsa 1
58.4493
Jurs Ppsa 3
0.66578
Jurs Wnsa 1
64.6056
Jurs Wnsa 2
-33.6944
Jurs Wnsa 3
-6.8135
Jurs Wpsa 1
16.6625
Jurs Wpsa 3
0.18979
Num Pi Bonds
0
Tcm Name En
XIE BAI
Level1 Name
5.理气药(22-22)
Admet Psa 2 D
0
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
0
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.067
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
0
Num H Donors
0
Admet Alog P98
2.028
Admet Ext Ppb
-4.86024
Drug Likeness
0.398
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
2
Es Count Dds N
0
Es Count Ds Ch
2
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
1
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
0
Organic Count
7
Rad Of Gyration
2.58566
Shadow Xyfrac
0.71853
Shadow Xzfrac
0.82271
Shadow Yzfrac
0.72311
Strain Energy
0.07
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
114.05
Molecular Sasa
302.95
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.2204
Shadow Ylength
4.57642
Shadow Zlength
3.6
Level1 Name En
qi-regulating medicinal
Admet Bbb Level
1
Isomeric Smiles
C=CCSCC=C
Molecular Savol
270.667
Molecule Weight
114.23
Num Atom Classes
4
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.88083
Admet Solubility
-1.765
Canonical Smiles
C=CCSCC=C
Herb Alias Names
Allyl sulfide592-88-1Diallyl sulphideDiallyl thioether1-Propene, 3,3'-thiobis-Diallyl monosulfideThioallyl etherAllyl monosulfidediallylsulfide
Minimized Energy
-0.2
Molecular Weight
114.050
Molecular Volume
99.46
Molecular Weight
114.209114.21 g/mol
Molecule Formula
C6H10S
Num Macro Chains
0
Molecular Formula
C6H10S
Molecular Formula
C6H10S
Molecular Formula
C6H10S
Num Rotatable Bonds
4
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
7
Num Explicit Bonds
6
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
4
Molecular Polar Sasa
45.208
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-2.142
Admet Ext Hepatotoxic
-4.62347
Admet Unknown Alog P98
0
Molecular Surface Area
146.56
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
0
Molecular Polar Surface Area
25.3
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.149
Admet Ext Ppb Applicability#Md
11.7999
Fda Maximum Daily Dose (Fdamdd)
0.065
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.7821
Admet Ext Ppb Applicability#Mdpvalue
0.144321
Molecular Fractional Polar Surface Area
0.172
Admet Ext Hepatotoxic Applicability#Md
7.88624
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.004689
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.913394
Quantitative Estimate Of Drug Likeness（Qed）
0.398