Canonical Smiles : CC(=C)C1CC(CCC1(C)C=C)C(C)(C)O
Inchi Key : GFJIQNADMLPFOW-VNHYZAJKSA-N
IUPAC : 2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]propan-2-ol
Pubchem ID : 92138
Smiles : C=CC1(C)CCC(C(C)(C)O)CC1C(=C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 222.2
Volume : 262.957
Density : 0.845
nHA : 1
nHD : 1
nRot : 3
nRing : 1
Max Ring : 6
nHet: 1
fChar : 0
nRig : 8
Flexibility : 0.375
Stereo Centers : 3
TPSA : 20.23
logS : -3.015
logP: 3.807
logD7.4 : 3.7
ABSORPTION
Caco-2 Permeability : -4.369
MDCK Permeability : 0.0000182539
Pgp-inhibitor : 0.017
Pgp-substrate : 0
HIA : 0.005
F20% : 0.057
F30% : 0.007
DISTRIBUTION
PPB : 0.819717
VD : 1.359
BBB Penetration : 0.89
Fu : 0.098177
METABOLISM
CYP 1A2 inhibitor : 0.05
CYP 1A2 substrate : 0.5
CYP 2C19 inhibitor : 0.069
CYP 2C19 substrate : 0.922
CYP 2C9 inhibitor : 0.178
CYP 2C9 substrate : 0.567
CYP 2D6 inhibitor : 0.022
CYP 2D6 substrate : 0.671
CYP 3A4 inhibitor : 0.423
CYP 3A4 substrate : 0.308
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MEDICINAL CHEMISTRY
QED : 0.717
SAscore : 4.178
Fsp : 0.733
MCE-18 : 29.538
NPscore : 3.031
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 : 0.01
H-HT : 0.032
DILI : 0.017
AMES Toxicity : 0.003
Rat Oral Acute Toxicity : 0.018
FDAMDD : 0.211
Skin Sensitization : 0.062
Carcinogencity : 0.054
Eye Corrosion : 0.798
Eye Irritation : 0.948
Respiratory Toxicity : 0.519
Bioconcentration Factor : 2.513
IGC50 : 3.796
LC50FM : 4.416
LC50DM : 5.632
NR-AR : 0.006
NR-AR-LBD: 0.003
NR-AhR : 0.003
NR-Aromatase : 0.014
NR-ER : 0.127
NR-ER-LBD : 0.379
NR-PPAR-gamma : 0.004
SR-ARE : 0.034
SR-ATAD5 : 0.003
SR-HSE : 0.02
SR-MMP : 0.563
SR-p53 : 0.002
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 : 1
EXCRETION
CL : 5.137
t1/2 : 0.163
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