Canonical Smiles : Cc(=Cccc1(C2Ccc(C2)C1=C)C)C
Inchi Key : Pgbnihxxfqbcpu-Ilxrztdvsa-N
IUPAC : (1S,2R,4R)-2-Methyl-3-Methylidene-2-(4-Methylpent-3-Enyl)Bicyclo[2.2.1]Heptane
Pubchem ID : 10889018
Smiles : C=C1C2CCC(C2)C1(C)CCC=C(C)C
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 204.19
Volume : 245.61
Density : 0.831
nHA : 0
nHD : 0
nRot : 3
nRing : 2
Max Ring : 6
nHet: 0
fChar : 0
nRig : 10
Flexibility : 0.3
Stereo Centers : 3
TPSA : 0
logS : -6.057
logP: 5.251
logD7.4 : 4.61
ABSORPTION
Caco-2 Permeability : -4.503
MDCK Permeability : 0.0000141141
Pgp-inhibitor : 0.039
Pgp-substrate : 0
HIA : 0.004
F20% : 0.211
F30% : 0.007
DISTRIBUTION
PPB : 0.962386
VD : 3.953
BBB Penetration : 0.81
Fu : 0.0419951
METABOLISM
CYP 1A2 inhibitor : 0.679
CYP 1A2 substrate : 0.611
CYP 2C19 inhibitor : 0.388
CYP 2C19 substrate : 0.925
CYP 2C9 inhibitor : 0.247
CYP 2C9 substrate : 0.765
CYP 2D6 inhibitor : 0.027
CYP 2D6 substrate : 0.727
CYP 3A4 inhibitor : 0.33
CYP 3A4 substrate : 0.266
|
|
MEDICINAL CHEMISTRY
QED : 0.583
SAscore : 4.758
Fsp : 0.733
MCE-18 : 32
NPscore : 3.341
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.026
H-HT : 0.651
DILI : 0.041
AMES Toxicity : 0.008
Rat Oral Acute Toxicity : 0.023
FDAMDD : 0.332
Skin Sensitization : 0.287
Carcinogencity : 0.171
Eye Corrosion : 0.072
Eye Irritation : 0.889
Respiratory Toxicity : 0.577
Bioconcentration Factor : 3.119
IGC50 : 3.706
LC50FM : 4.751
LC50DM : 5.685
NR-AR : 0.013
NR-AR-LBD: 0.004
NR-AhR : 0.003
NR-Aromatase : 0.046
NR-ER : 0.067
NR-ER-LBD : 0.546
NR-PPAR-gamma : 0.011
SR-ARE : 0.032
SR-ATAD5 : 0.004
SR-HSE : 0.264
SR-MMP : 0.336
SR-p53 : 0.011
Acute/Aquatic Toxicity Rule : 1
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 : 16.557
t1/2 : 0.035
|