Canonical Smiles : [H][C@]1(O)C[C@]([H])(Ccc1=C)C(C)=C
Inchi Key : Pnvtxofnjfhxok-Uwvggrqhsa-N
IUPAC : (1S,5S)-2-Methylidene-5-(Prop-1-En-2-Yl)Cyclohexan-1-Ol
Pubchem ID : Fdb004001
Smiles : C=C1CC[C@H](C(=C)C)C[C@@H]1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 152.12
Volume : 176.477
Density : 0.862
nHA : 1
nHD : 1
nRot : 1
nRing : 1
Max Ring : 6
nHet: 1
fChar : 0
nRig : 8
Flexibility : 0.125
Stereo Centers : 2
TPSA : 20.23
logS : -1.904
logP: 2.192
logD7.4 : 2.399
ABSORPTION
Caco-2 Permeability : -4.432
MDCK Permeability : 0.0000166361
Pgp-inhibitor : 0.001
Pgp-substrate : 0.744
HIA : 0.004
F20% : 0.954
F30% : 0.72
DISTRIBUTION
PPB : 0.409948
VD : 1.364
BBB Penetration : 0.691
Fu : 0.682377
METABOLISM
CYP 1A2 inhibitor : 0.119
CYP 1A2 substrate : 0.16
CYP 2C19 inhibitor : 0.024
CYP 2C19 substrate : 0.623
CYP 2C9 inhibitor : 0.011
CYP 2C9 substrate : 0.17
CYP 2D6 inhibitor : 0.006
CYP 2D6 substrate : 0.589
CYP 3A4 inhibitor : 0.011
CYP 3A4 substrate : 0.267
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MEDICINAL CHEMISTRY
QED : 0.571
SAscore : 3.828
Fsp : 0.6
MCE-18 : 18.375
NPscore : 3.084
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 : 0.05
H-HT : 0.565
DILI : 0.1
AMES Toxicity : 0.091
Rat Oral Acute Toxicity : 0.915
FDAMDD : 0.97
Skin Sensitization : 0.285
Carcinogencity : 0.957
Eye Corrosion : 0.609
Eye Irritation : 0.934
Respiratory Toxicity : 0.96
Bioconcentration Factor : 1.189
IGC50 : 2.439
LC50FM : 3.717
LC50DM : 5.882
NR-AR : 0.432
NR-AR-LBD: 0.063
NR-AhR : 0.018
NR-Aromatase : 0.006
NR-ER : 0.479
NR-ER-LBD : 0.021
NR-PPAR-gamma : 0.009
SR-ARE : 0.026
SR-ATAD5 : 0.009
SR-HSE : 0.011
SR-MMP : 0.011
SR-p53 : 0.007
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 : 11.483
t1/2 : 0.569
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