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Details of : P-Mentha-3-En-7-Ol
Canonical Smiles : CC(C)C1=CCC(CC1)CO
Inchi Key : CQRYMYGKLOLNOV-UHFFFAOYSA-N
IUPAC : (4-propan-2-ylcyclohex-3-en-1-yl)methanol
Pubchem ID : 9855536
Smiles : CC(C)C1=CCC(CO)CC1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 154.14
Volume : 179.114
Density : 0.861
nHA : 1
nHD : 1
nRot : 2
nRing : 1
Max Ring : 6
nHet: 1
fChar : 0
nRig : 6
Flexibility : 0.333
Stereo Centers : 1
TPSA : 20.23
logS : -2.372
logP: 2.767
logD7.4 : 2.757
ABSORPTION
Caco-2 Permeability : -4.199
MDCK Permeability : 0.0000192285
Pgp-inhibitor : 0
Pgp-substrate : 0.003
HIA : 0.003
F20% : 0.819
F30% : 0.851
DISTRIBUTION
PPB : 0.859486
VD : 1.312
BBB Penetration : 0.96
Fu : 0.0835807
METABOLISM
CYP 1A2 inhibitor : 0.563
CYP 1A2 substrate : 0.688
CYP 2C19 inhibitor : 0.066
CYP 2C19 substrate : 0.787
CYP 2C9 inhibitor : 0.057
CYP 2C9 substrate : 0.508
CYP 2D6 inhibitor : 0.095
CYP 2D6 substrate : 0.501
CYP 3A4 inhibitor : 0.054
CYP 3A4 substrate : 0.264
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MEDICINAL CHEMISTRY
QED : 0.605
SAscore : 3.317
Fsp : 0.8
MCE-18 : 14.667
NPscore : 1.728
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 : 0.004
H-HT : 0.061
DILI : 0.169
AMES Toxicity : 0.015
Rat Oral Acute Toxicity : 0.016
FDAMDD : 0.099
Skin Sensitization : 0.099
Carcinogencity : 0.909
Eye Corrosion : 0.03
Eye Irritation : 0.916
Respiratory Toxicity : 0.047
Bioconcentration Factor : 1.227
IGC50 : 2.606
LC50FM : 2.95
LC50DM : 3.993
NR-AR : 0.062
NR-AR-LBD: 0.002
NR-AhR : 0.009
NR-Aromatase : 0.005
NR-ER : 0.165
NR-ER-LBD : 0.147
NR-PPAR-gamma : 0.004
SR-ARE : 0.019
SR-ATAD5 : 0.003
SR-HSE : 0.248
SR-MMP : 0.016
SR-p53 : 0.004
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 : 9.539
t1/2 : 0.656
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