Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 9Links: 23
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16249
- Core Entity Id
- 21230
- Source Entity Count
- 1
- Preferred Name
- Daturic acid
- Name En
- Pubchem Id
- 10465
- Smiles Canonical
- CCCCCCCCCCCCCCCCC(=O)O
- Molecular Formula
- C17H34O2
- Molecular Weight
- 270.4570
- Inchikey
- KEMQGTRYUADPNZ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C17H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-16H2,1H3,(H,18,19)
- Isomeric Smiles
- CCCCCCCCCCCCCCCCC(=O)O
- Cas Id
- 67701-03-5
- Ob Score
- 18.5106
- Mol Logp
- 5.9424
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 15
- Drug Likeness
- 0.3740
- Polar Surface Area
- 37.2900
- Molecular Volume
- 266.1600
- Alogp
- 6.8490
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Heptadecanoic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Margaric Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Daturic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Daturic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Daturic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Daturic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Heptadecanoic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Heptadecanoic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Heptadecanoic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Margaric Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Margaric acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Margaric acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
heptadecanoic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
heptadecanoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
margaric acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
白茅根; 白扁豆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
芦根
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI MAO GEN; Dolichos lablab
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Phragmites communis Trin
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(C16-C18)Alkylcarboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
1338-46-1
Role
alias
Source
TCMBank
Preferred
No
Name
176435-16-8
Role
alias
Source
TCMBank
Preferred
No
Name
28829-31-4
Role
alias
Source
TCMBank
Preferred
No
Name
3-(heptadecanoyloxy)-4-(trimethylazaniumyl)butanoate
Role
alias
Source
TCMBank
Preferred
No
Name
3-(heptadecanoyloxy)-4-(trimethylazaniumyl)butanoate
Role
alias
Source
SymMap_v2
Preferred
No
Name
3-carboxy-N,N,N-trimethyl-2-[(1-oxoheptadecyl)oxy]-1-Propanaminium inner salt
Role
alias
Source
TCMBank
Preferred
No
Name
3-carboxy-N,N,N-trimethyl-2-[(1-oxoheptadecyl)oxy]-1-Propanaminium inner salt
Role
alias
Source
SymMap_v2
Preferred
No
Name
37231-04-2
Role
alias
Source
TCMBank
Preferred
No
Name
39390-60-8
Role
alias
Source
TCMBank
Preferred
No
Name
4-02-00-01193 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
45237-51-2
Role
alias
Source
TCMBank
Preferred
No
Name
45237-52-3
Role
alias
Source
TCMBank
Preferred
No
Name
506-12-7
Role
alias
Source
TCMBank
Preferred
No
Name
506-12-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
506-12-7
Role
alias
Source
HERB_v2
Preferred
No
Name
51610_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
52051-63-5
Role
alias
Source
TCMBank
Preferred
No
Name
63399-94-0
Role
alias
Source
TCMBank
Preferred
No
Name
67255-22-5
Role
alias
Source
TCMBank
Preferred
No
Name
67701-03-5
Role
alias
Source
TCMBank
Preferred
No
Name
68424-37-3
Role
alias
Source
TCMBank
Preferred
No
Name
7722-21-6
Role
alias
Source
TCMBank
Preferred
No
Name
8000-11-1
Role
alias
Source
TCMBank
Preferred
No
Name
8034-56-8
Role
alias
Source
TCMBank
Preferred
No
Name
8034-57-9
Role
alias
Source
TCMBank
Preferred
No
Name
8034-58-0
Role
alias
Source
TCMBank
Preferred
No
Name
8043-36-5
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-36481
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 1781004
Role
alias
Source
TCMBank
Preferred
No
Name
C14-C22 Fatty acid residue
Role
alias
Source
TCMBank
Preferred
No
Name
C17 carnitine
Role
alias
Source
TCMBank
Preferred
No
Name
C17 carnitine
Role
alias
Source
SymMap_v2
Preferred
No
Name
C17:0
Role
alias
Source
itcmdb_public
Preferred
No
Name
C17:0
Role
alias
Source
HERB_v2
Preferred
No
Name
CH3-[CH2]15-COOH
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:131887
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEBI:131887
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:32365
Role
alias
Source
TCMBank
Preferred
No
Name
Carnitine heptadecanoate
Role
alias
Source
SymMap_v2
Preferred
No
Name
Carnitine heptadecanoate
Role
alias
Source
TCMBank
Preferred
No
Name
Carnitine heptadecanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Carnitine heptadecanoic acid
Role
alias
Source
SymMap_v2
Preferred
No
Name
EINECS 208-027-1
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 264-123-3
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 266-928-5
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 270-298-7
Role
alias
Source
TCMBank
Preferred
No
Name
Fatty acids, C14-22
Role
alias
Source
TCMBank
Preferred
No
Name
Fatty acids, C16-18
Role
alias
Source
TCMBank
Preferred
No
Name
H3500_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
HEPTADECANOIC ACID
Role
alias
Source
itcmdb_public
Preferred
No
Name
HEPTADECANOIC ACID
Role
alias
Source
HERB_v2
Preferred
No
Name
Heptadecanoate carnitine
Role
alias
Source
SymMap_v2
Preferred
No
Name
Heptadecanoate carnitine
Role
alias
Source
TCMBank
Preferred
No
Name
Heptadecanoyl acid carnitine
Role
alias
Source
SymMap_v2
Preferred
No
Name
Heptadecanoyl acid carnitine
Role
alias
Source
TCMBank
Preferred
No
Name
Heptadecanoyl carnitine
Role
alias
Source
SymMap_v2
Preferred
No
Name
Heptadecanoylcarnitine
Role
alias
Source
TCMBank
Preferred
No
Name
Heptadecylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Heptadecylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Heptadecylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
LMFA01010017
Role
alias
Source
TCMBank
Preferred
No
Name
LMFA07070067
Role
alias
Source
SymMap_v2
Preferred
No
Name
LMFA07070067
Role
alias
Source
TCMBank
Preferred
No
Name
Lead(2+) heptadecanoate
Role
alias
Source
TCMBank
Preferred
No
Name
Margaric acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Margaric acid
Role
alias
Source
TCMBank
Preferred
No
Name
Margaric acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Margarinic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Margarinic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Margarinic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Margarinsaeure
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 3743
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 3743
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC3743
Role
alias
Source
TCMBank
Preferred
No
Name
O-heptadecanoylcarnitine
Role
alias
Source
SymMap_v2
Preferred
No
Name
O-heptadecanoylcarnitine
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL19182624
Role
alias
Source
SymMap_v2
Preferred
No
Name
SCHEMBL19182624
Role
alias
Source
TCMBank
Preferred
No
Name
SDA 19-005-00
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: QV16
Role
alias
Source
TCMBank
Preferred
No
Name
daturicacid
Role
alias
Source
TCMBank
Preferred
No
Name
heptadecanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
heptadecoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
n-Heptadecanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Heptadecanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
n-Heptadecanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-Heptadecoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-Heptadecoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Heptadecoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
n-Heptadecylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Heptadecylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-Heptadecylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
7.止血药(25-26)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
hemostatic medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.凉血止血药(8-9)
Role
level2_name
Source
TCMBank
Preferred
No
Name
1.清热泻火药(13-13)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-cooling hemostatic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
heat-clearing and fire-purging medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
党参;芦荟(库拉索芦荟);西洋参;干地黄;黍米
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DANG SHEN;LU HUI;XI YANG SHEN;GAN DI HUANG;SHU MI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Pilose Asiabell;Kulaso Aloe Dried Juice ;American Ginseng;Adhesive Rehmannia Dried Root;Broomcorn Millet
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Heptadecanoic AcidMargaric Acid白茅根; 白扁豆芦根BAI MAO GEN; Dolichos lablabPhragmites communis Trin(C16-C18)Alkylcarboxylic acid1338-46-1176435-16-828829-31-43-(heptadecanoyloxy)-4-(trimethylazaniumyl)butanoate3-carboxy-N,N,N-trimethyl-2-[(1-oxoheptadecyl)oxy]-1-Propanaminium inner salt37231-04-239390-60-84-02-00-01193 (Beilstein Handbook Reference)45237-51-245237-52-3506-12-751610_FLUKA52051-63-563399-94-067255-22-567701-03-568424-37-37722-21-68000-11-18034-56-88034-57-98034-58-08043-36-5AI3-36481BRN 1781004C14-C22 Fatty acid residueC17 carnitineC17:0CH3-[CH2]15-COOHCHEBI:131887CHEBI:32365Carnitine heptadecanoateCarnitine heptadecanoic acidEINECS 208-027-1EINECS 264-123-3EINECS 266-928-5EINECS 270-298-7Fatty acids, C14-22Fatty acids, C16-18H3500_SIGMAHeptadecanoate carnitineHeptadecanoyl acid carnitineHeptadecanoyl carnitineHeptadecanoylcarnitineHeptadecylic acidLMFA01010017LMFA07070067Lead(2+) heptadecanoateMargarinic acidMargarinsaeureNSC 3743NSC3743O-heptadecanoylcarnitineSCHEMBL19182624SDA 19-005-00WLN: QV16daturicacidheptadecoic acidn-Heptadecanoic acidn-Heptadecoic acidn-Heptadecylic acid2.清热药(64-64)7.止血药(25-26)heat-clearing medicinalhemostatic medicinal1.凉血止血药(8-9)1.清热泻火药(13-13)blood-cooling hemostatic medicinalheat-clearing and fire-purging medicinal党参;芦荟(库拉索芦荟);西洋参;干地黄;黍米DANG SHEN;LU HUI;XI YANG SHEN;GAN DI HUANG;SHU MIPilose Asiabell;Kulaso Aloe Dried Juice ;American Ginseng;Adhesive Rehmannia Dried Root;Broomcorn Millet
Cross References
Trusted external identifiers retained for this final record.
Cas
506-12-767701-03-5
Herb
HBIN022755HBIN029081HBIN034481
Npass
NPC10241NPC196924
Tcmid
2382124959304804671
Tcmsp
MOL001501
Sym Map
SMIT01903SMIT03906SMIT14899SMIT18741
Tcm Id
2806
Pub Chem
104655347780354600129
Tcmbank
TCMBANKIN008084TCMBANKIN034237TCMBANKIN044029TCMBANKIN057711TCMBANKIN050766
Etcm Ingredient
heptadecanoic acid
Itcmdb Generated
ITX-INGREDIENT-09FF894D2D42ITX-INGREDIENT-6FCC9EEAC5BCITX-INGREDIENT-0EE2BB17B49C
Attributes
Merged source attributes and domain-specific metadata.
Ic
1.71604
Jx
2.90065
Jy
2.94121
Bic
0.40397
Cic
2.53187
Phi
15.3812
Sic
0.40397
Log D
5.4
Sc 0
19
Sc 1
18
Sc 2
18
Type
Blood ingredients,Other ingredients,Metabolic ingredientsOther ingredients
Alog P
6.849
Chi 0
14.1839
Chi 1
9.27005
Chi 2
6.77871
In Ch I
InChI=1S/C17H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-16H2,1H3,(H,18,19)
Mol Wt
270.4569999999999
Pmi X
13.313113.3165
Cas Id
67701-03-5
Energy
-0.04-0.1
Sc 3 C
1
Sc 3 P
16
Smiles
C(O[H])(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]C([H])([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)O[H]CCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCC(=O)O.[Pb]
Zagreb
72
37 Flag
37
Chi 3 C
0.40824
Chi 3 P
4.13502
Chi V 0
12.9621
Chi V 1
8.48839
Chi V 2
5.73993
C Count
17
Kappa 1
19
Kappa 2
16.0556
Kappa 3
18
Mol Log P
5.942400000000005
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
81.684
Chi 3 Ch
0
Dipole X
14.423614.4255
Dipole Y
-0.01646-0.0197
Dipole Z
-0.00032-0.00039
Iac Mean
1.11545
In Ch Ikey
KEMQGTRYUADPNZ-UHFFFAOYSA-N
Is Chiral
0
Ob Score
18.5105788518.51057918.511
Suppress
0
Tcm Name
白茅根; 白扁豆芦根
Chi V 3 C
0.06454
Chi V 3 P
3.74419
Es Sum D O
10.317
Es Sum T N
0
E Adj Equ
163.056
E Adj Mag
186.117
Hba Count
1
Hbd Count
0
Iac Total
59.1192
Jurs Rasa
0.81391
Jurs Rncg
0.23639
Jurs Rncs
12.7149
Jurs Rpcg
0.88513
Jurs Rpcs
8.55132
Jurs Rpsa
0.18608
Jurs Sasa
572.425
Jurs Tasa
465.904
Jurs Tpsa
106.521
Num Atoms
19
Num Bonds
18
Num Rings
0
Shadow Xy
90.643290.6689
Shadow Xz
71.424271.4314
Shadow Yz
13.312113.3135
Shadow Nu
7.231367.2317
Tcm Name2
DANG SHEN;LU HUI;XI YANG SHEN;GAN DI HUANG;SHU MI
V Adj Equ
168.99
V Adj Mag
186.117
Mol2 Path
/TCM_database/2.清热药(64-64)/1.清热泻火药(13-13)/芦根/structure/heptadecanoic acid.mol2/TCM_database/7.止血药(25-26)/1.凉血止血药(8-9)/白茅根/structure/margaric acid.mol2
Reference
2, 6
Chi V 3 Ch
0
Dipole Mag
14.423614.4255
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
8.504
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.63
Kappa 2 Am
15.6867
Kappa 3 Am
17.63
Num Hdonors
1
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
1
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
-0.654
Es Sum S Ch3
2.265
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-494.171
Jurs Dpsa 3
56.8011
Jurs Fnsa 1
0.93164
Jurs Fnsa 2
-1.3075
Jurs Fnsa 3
-0.09315
Jurs Fpsa 1
0.06835
Jurs Fpsa 2
0.01993
Jurs Fpsa 3
0.00608
Jurs Pnsa 1
533.298
Jurs Pnsa 2
-748.443
Jurs Pnsa 3
-53.3198
Jurs Ppsa 1
39.1272
Jurs Ppsa 3
3.48133
Jurs Wnsa 1
305.273
Jurs Wnsa 2
-428.428
Jurs Wnsa 3
-30.5216
Jurs Wpsa 1
22.3974
Jurs Wpsa 3
1.9928
Num Pi Bonds
0
Tcm Name En
BAI MAO GEN; Dolichos lablabPhragmites communis Trin
Level1 Name
2.清热药(64-64)7.止血药(25-26)
Level2 Name
1.凉血止血药(8-9)1.清热泻火药(13-13)
Admet Psa 2 D
38.116
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
1
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
18.732
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
2
Num H Donors
1
Admet Alog P98
6.849
Admet Ext Ppb
2.95007
Drug Likeness
0.374
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
1
Es Count S Ch3
1
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
34
Num Ring Bonds
0
Organic Count
19
Rad Of Gyration
6.84586.84604
Shadow Xyfrac
0.697380.69768
Shadow Xzfrac
0.85411
Shadow Yzfrac
0.74074
Strain Energy
1.571.63
Es Count Ss Ch2
15
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
270.256
Molecular Sasa
575.236
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
24.59124.5928
Shadow Ylength
5.284755.28515
Shadow Zlength
3.40063.40069
Level1 Name En
heat-clearing medicinalhemostatic medicinal
Level2 Name En
blood-cooling hemostatic medicinalheat-clearing and fire-purging medicinal
Admet Bbb Level
4
Isomeric Smiles
CCCCCCCCCCCCCCCCC(=O)O
Molecular Savol
486.942
Molecule Weight
270.454270.51
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.54147
Admet Solubility
-4.989
Canonical Smiles
CCCCCCCCCCCCCCCCC(=O)O
Herb Alias Names
HEPTADECANOIC ACID506-12-7Margaric acidn-Heptadecanoic acidMargarinic acidn-Heptadecylic acidn-Heptadecoic acidHeptadecylic acidNSC 3743C17:0
Minimized Energy
-1.67
Molecular Weight
413.350
Molecular Volume
266.16
Molecular Weight
270.45270.451478 g/mol
Molecule Formula
C17H34O2
Num Macro Chains
0
Molecular Formula
C24H47NO4
Molecular Formula
C17H34O2C17H34O2Pb
Molecular Formula
C17H34O2
Num Rotatable Bonds
15
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
19
Num Explicit Bonds
18
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
15
Molecular Polar Sasa
78.9921
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-7.213
Admet Ext Hepatotoxic
-23.3726
Admet Unknown Alog P98
0
Molecular Surface Area
337.28
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
2
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
37.29
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.137
Admet Ext Ppb Applicability#Md
10.0053
Fda Maximum Daily Dose (Fdamdd)
0.606
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.0167
Admet Ext Ppb Applicability#Mdpvalue
0.90338
Molecular Fractional Polar Surface Area
0.11
Admet Ext Hepatotoxic Applicability#Md
6.24407
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000293
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999914
Quantitative Estimate Of Drug Likeness（Qed）
0.166