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Details of : trans-p-Mentha-1(7),8-dien-2-ol
Canonical Smiles : CC(=C)C1CCC(=C)C(C1)O
Inchi Key : PNVTXOFNJFHXOK-ZJUUUORDSA-N
IUPAC : (1S,5R)-2-methylidene-5-prop-1-en-2-ylcyclohexan-1-ol
Pubchem ID : 6428442
Smiles : C=C1CCC(C(=C)C)CC1O
Click here to download sdf file
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 : -2.138
logP: 2.016
logD7.4 : 2.237
ABSORPTION
Caco-2 Permeability : -4.378
MDCK Permeability : 0.0000166679
Pgp-inhibitor : 0
Pgp-substrate : 0.001
HIA : 0.004
F20% : 0.889
F30% : 0.089
DISTRIBUTION
PPB : 0.489651
VD : 1.026
BBB Penetration : 0.943
Fu : 0.52992
METABOLISM
CYP 1A2 inhibitor : 0.083
CYP 1A2 substrate : 0.311
CYP 2C19 inhibitor : 0.023
CYP 2C19 substrate : 0.619
CYP 2C9 inhibitor : 0.016
CYP 2C9 substrate : 0.59
CYP 2D6 inhibitor : 0.005
CYP 2D6 substrate : 0.861
CYP 3A4 inhibitor : 0.011
CYP 3A4 substrate : 0.274
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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 : 0.02
H-HT : 0.365
DILI : 0.036
AMES Toxicity : 0.023
Rat Oral Acute Toxicity : 0.039
FDAMDD : 0.802
Skin Sensitization : 0.056
Carcinogencity : 0.894
Eye Corrosion : 0.039
Eye Irritation : 0.939
Respiratory Toxicity : 0.752
Bioconcentration Factor : 1.591
IGC50 : 2.741
LC50FM : 3.179
LC50DM : 5.673
NR-AR : 0.405
NR-AR-LBD: 0.004
NR-AhR : 0.012
NR-Aromatase : 0.006
NR-ER : 0.375
NR-ER-LBD : 0.031
NR-PPAR-gamma : 0.005
SR-ARE : 0.025
SR-ATAD5 : 0.008
SR-HSE : 0.014
SR-MMP : 0.009
SR-p53 : 0.005
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 : 9.267
t1/2 : 0.383
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