Canonical Smiles : Cc1(C2Cc3C1(C3C2)C)C(=O)O
Inchi Key : Qhdpitnbvdsmqh-Uhfffaoysa-N
IUPAC : 2,3-Dimethyltricyclo[2.2.1.02,6]Heptane-3-Carboxylic Acid
Pubchem ID : 5321816
Smiles : CC1(C(=O)O)C2CC3C(C2)C31C
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 166.1
Volume : 170.791
Density : 0.973
nHA : 2
nHD : 1
nRot : 1
nRing : 4
Max Ring : 0
nHet: 2
fChar : 0
nRig : 10
Flexibility : 0.1
Stereo Centers : 3
TPSA : 37.3
logS : -2.993
logP: 2.24
logD7.4 : 2.143
ABSORPTION
Caco-2 Permeability : -4.899
MDCK Permeability : 0.0000653025
Pgp-inhibitor : 0.001
Pgp-substrate : 0
HIA : 0.005
F20% : 0.001
F30% : 0.001
DISTRIBUTION
PPB : 0.615356
VD : 0.456
BBB Penetration : 0.925
Fu : 0.426395
METABOLISM
CYP 1A2 inhibitor : 0.034
CYP 1A2 substrate : 0.449
CYP 2C19 inhibitor : 0.019
CYP 2C19 substrate : 0.897
CYP 2C9 inhibitor : 0.095
CYP 2C9 substrate : 0.91
CYP 2D6 inhibitor : 0.004
CYP 2D6 substrate : 0.2
CYP 3A4 inhibitor : 0.017
CYP 3A4 substrate : 0.166
|
|
MEDICINAL CHEMISTRY
QED : 0.644
SAscore : 5.263
Fsp : 0.9
MCE-18 : 52
NPscore : 2.347
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.004
H-HT : 0.293
DILI : 0.022
AMES Toxicity : 0.01
Rat Oral Acute Toxicity : 0.068
FDAMDD : 0.061
Skin Sensitization : 0.067
Carcinogencity : 0.341
Eye Corrosion : 0.771
Eye Irritation : 0.733
Respiratory Toxicity : 0.486
Bioconcentration Factor : 0.382
IGC50 : 2.92
LC50FM : 2.977
LC50DM : 4.05
NR-AR : 0.12
NR-AR-LBD: 0.004
NR-AhR : 0.005
NR-Aromatase : 0.007
NR-ER : 0.141
NR-ER-LBD : 0.219
NR-PPAR-gamma : 0.191
SR-ARE : 0.057
SR-ATAD5 : 0.006
SR-HSE : 0.025
SR-MMP : 0.079
SR-p53 : 0.008
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 1.202
t1/2 : 0.324
|