Canonical Smiles : Cc1=Cc(C(=C(C)C)Cc1)O
Inchi Key : Sokgdorehwfrjq-Jtqlqieisa-N
IUPAC : (1S)-3-Methyl-6-Propan-2-Ylidenecyclohex-2-En-1-Ol
Pubchem ID : 101600669
Smiles : CC1=CC(O)C(=C(C)C)CC1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 152.12
Volume : 176.477
Density : 0.862
nHA : 1
nHD : 1
nRot : 0
nRing : 1
Max Ring : 6
nHet: 1
fChar : 0
nRig : 7
Flexibility : 0
Stereo Centers : 1
TPSA : 20.23
logS : -2.537
logP: 2.619
logD7.4 : 2.694
ABSORPTION
Caco-2 Permeability : -4.408
MDCK Permeability : 0.0000145401
Pgp-inhibitor : 0.005
Pgp-substrate : 0.238
HIA : 0.012
F20% : 0.966
F30% : 0.145
DISTRIBUTION
PPB : 0.931157
VD : 2.744
BBB Penetration : 0.598
Fu : 0.07469
METABOLISM
CYP 1A2 inhibitor : 0.248
CYP 1A2 substrate : 0.408
CYP 2C19 inhibitor : 0.09
CYP 2C19 substrate : 0.856
CYP 2C9 inhibitor : 0.051
CYP 2C9 substrate : 0.885
CYP 2D6 inhibitor : 0.019
CYP 2D6 substrate : 0.358
CYP 3A4 inhibitor : 0.01
CYP 3A4 substrate : 0.268
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MEDICINAL CHEMISTRY
QED : 0.528
SAscore : 3.856
Fsp : 0.6
MCE-18 : 16.625
NPscore : 2.596
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 : 0.009
H-HT : 0.36
DILI : 0.5
AMES Toxicity : 0.022
Rat Oral Acute Toxicity : 0.031
FDAMDD : 0.035
Skin Sensitization : 0.094
Carcinogencity : 0.468
Eye Corrosion : 0.004
Eye Irritation : 0.826
Respiratory Toxicity : 0.029
Bioconcentration Factor : 0.989
IGC50 : 2.06
LC50FM : 3.651
LC50DM : 4.467
NR-AR : 0.023
NR-AR-LBD: 0.003
NR-AhR : 0.017
NR-Aromatase : 0.007
NR-ER : 0.147
NR-ER-LBD : 0.008
NR-PPAR-gamma : 0.006
SR-ARE : 0.028
SR-ATAD5 : 0.005
SR-HSE : 0.415
SR-MMP : 0.051
SR-p53 : 0.005
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 : 8.188
t1/2 : 0.667
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