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Basic Information
Structure
ID
TCMI23799
Ingredient name
Gabapentin
Formula
C9H17NO2
PubChem CID
3446
InChIKey
UGJMXCAKCUNAIE-UHFFFAOYSA-N
IUPAC name
2-[1-(aminomethyl)cyclohexyl]acetic acid
Canonical SMILES
C1CCC(CC1)(CC(=O)O)CN
Isomeric SMILES
C1CCC(CC1)(CC(=O)O)CN
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
171.24
Volume
181.605
Density
0.942
nHA
3
nHD
3
nRot
3
nRing
1
MaxRing
6
nHet
3
Eye Irritation
0.237
fChar
0
nRig
7
Flexibility
0.429
Stereo Centers
0
TPSA
63.32
logS
-1.0
logP
logD
0.0
Drug-likeness
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term
Value
Judgment
The average molecular weight (MolWt)
171.24
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
3
Yes
Number of Hydrogen Bond Donors (NumHDonors)
3
Yes
Wildman-Crippen LogP value (MolLogP)
-2.0
No
Number of Rotatable Bonds (NumRotatableBonds)
3
Yes
Quantitative estimation of drug-likeness
:
0.674
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.013
H-HT
0.799
DILI
0.022
AMES
0.038
Rat Oral Acute Toxicity
0.186
FDAMDD
0.3
Skin Sensitization
0.087
Carcinogencity
0.95
Eye Corrosion
0.029
Eye Irritation
0.237
Respiratory Toxicity
0.95
Bioconcentration Factors
0.192
IGC50
2.534
LC50FM
LC50DM
3.352
NR-AR
0.427
NR-AR-LBD
0.003
NR-AhR
0.021
NR-Aromatase
0.009
NR-ER
0.079
NR-ER-LBD
0.007
NR-PPAR-gamma
0.045
SR-ARE
0.031
SR-ATAD5
0.007
SR-HSE
0.031
SR-MMP
0.008
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD09567
Glaucoma, Suspect
1.0029492915e-03
TCMD14900
Methemoglobinemia
1.0062191990e-02
TCMD09788
Gout
1.0104729597e-02
TCMD19622
Prostatic Hyperplasia
1.0118755917e-03
TCMD03395
Burns
1.0126043694e-02
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