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Details of : P-Mentha-1-8-Dien-7-Ol
Canonical Smiles : CC(=C)C1CCC(=CC1)CO
Inchi Key : NDTYTMIUWGWIMO-UHFFFAOYSA-N
IUPAC : (4-prop-1-en-2-ylcyclohexen-1-yl)methanol
Pubchem ID : 10819
Smiles : CC(=C)C1CCC(=CC1)CO
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 152.12
Volume : 176.477
Density : 0.862
nHA : 1
nHD : 1
nRot : 2
nRing : 1
Max Ring : 6
nHet: 1
fChar : 0
nRig : 7
Flexibility : 0.286
Stereo Centers : 1
TPSA : 20.23
logS : -2.071
logP: 2.343
logD7.4 : 2.34
ABSORPTION
Caco-2 Permeability : -4.271
MDCK Permeability : 0.0000142736
Pgp-inhibitor : 0.001
Pgp-substrate : 0
HIA : 0.004
F20% : 0.947
F30% : 0.99
DISTRIBUTION
PPB : 0.533714
VD : 1.308
BBB Penetration : 0.967
Fu : 0.396752
METABOLISM
CYP 1A2 inhibitor : 0.292
CYP 1A2 substrate : 0.291
CYP 2C19 inhibitor : 0.031
CYP 2C19 substrate : 0.474
CYP 2C9 inhibitor : 0.014
CYP 2C9 substrate : 0.342
CYP 2D6 inhibitor : 0.01
CYP 2D6 substrate : 0.803
CYP 3A4 inhibitor : 0.025
CYP 3A4 substrate : 0.244
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MEDICINAL CHEMISTRY
QED : 0.602
SAscore : 3.4
Fsp : 0.6
MCE-18 : 15
NPscore : 2.529
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 : 0.018
H-HT : 0.281
DILI : 0.06
AMES Toxicity : 0.011
Rat Oral Acute Toxicity : 0.015
FDAMDD : 0.658
Skin Sensitization : 0.439
Carcinogencity : 0.937
Eye Corrosion : 0.244
Eye Irritation : 0.983
Respiratory Toxicity : 0.833
Bioconcentration Factor : 0.728
IGC50 : 2.43
LC50FM : 3.366
LC50DM : 5.081
NR-AR : 0.345
NR-AR-LBD: 0.003
NR-AhR : 0.015
NR-Aromatase : 0.018
NR-ER : 0.093
NR-ER-LBD : 0.018
NR-PPAR-gamma : 0.005
SR-ARE : 0.027
SR-ATAD5 : 0.008
SR-HSE : 0.026
SR-MMP : 0.015
SR-p53 : 0.004
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 9.169
t1/2 : 0.724
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