Canonical Smiles : CC1CCC2C1C(=CC(C)(C)O)CCC2C
Inchi Key : IYMKPZYUEJPWPC-ULKFAFIRSA-N
IUPAC : (1E)-1-[(3S,3aR,7S,7aR)-3,7-dimethyl-1,2,3,3a,5,6,7,7a-octahydroinden-4-ylidene]-2-methylpropan-2-ol
Pubchem ID : 42608163
Smiles : CC1CCC2C1C(=CC(C)(C)O)CCC2C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 222.2
Volume : 257.037
Density : 0.864
nHA : 1
nHD : 1
nRot : 1
nRing : 2
Max Ring : 9
nHet: 1
fChar : 0
nRig : 11
Flexibility : 0.091
Stereo Centers : 4
TPSA : 20.23
logS : -3.668
logP: 3.912
logD7.4 : 3.577
ABSORPTION
Caco-2 Permeability : -4.285
MDCK Permeability : 0.0000121286
Pgp-inhibitor : 0
Pgp-substrate : 0
HIA : 0.005
F20% : 0.495
F30% : 0.466
DISTRIBUTION
PPB : 0.949172
VD : 1.124
BBB Penetration : 0.829
Fu : 0.0432653
METABOLISM
CYP 1A2 inhibitor : 0.309
CYP 1A2 substrate : 0.769
CYP 2C19 inhibitor : 0.205
CYP 2C19 substrate : 0.902
CYP 2C9 inhibitor : 0.454
CYP 2C9 substrate : 0.836
CYP 2D6 inhibitor : 0.009
CYP 2D6 substrate : 0.695
CYP 3A4 inhibitor : 0.287
CYP 3A4 substrate : 0.439
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MEDICINAL CHEMISTRY
QED : 0.669
SAscore : 4.391
Fsp : 0.867
MCE-18 : 36
NPscore : 2.015
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.012
H-HT : 0.155
DILI : 0.543
AMES Toxicity : 0.005
Rat Oral Acute Toxicity : 0.025
FDAMDD : 0.437
Skin Sensitization : 0.032
Carcinogencity : 0.836
Eye Corrosion : 0.005
Eye Irritation : 0.167
Respiratory Toxicity : 0.025
Bioconcentration Factor : 2.402
IGC50 : 2.82
LC50FM : 3.617
LC50DM : 4.692
NR-AR : 0.005
NR-AR-LBD: 0.003
NR-AhR : 0.002
NR-Aromatase : 0.004
NR-ER : 0.378
NR-ER-LBD : 0.749
NR-PPAR-gamma : 0.002
SR-ARE : 0.02
SR-ATAD5 : 0.003
SR-HSE : 0.148
SR-MMP : 0.852
SR-p53 : 0.012
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 : 10.831
t1/2 : 0.15
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