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Details of : M-Mentha-6,8-Diene
Canonical Smiles : CC1=CCCC(C1)C(=C)C
Inchi Key : JWQKMEKSFPNAIB-JTQLQIEISA-N
IUPAC : (5S)-1-methyl-5-prop-1-en-2-ylcyclohexene
Pubchem ID : 91746479
Smiles : C=C(C)C1CCC=C(C)C1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 136.13
Volume : 167.687
Density : 0.812
nHA : 0
nHD : 0
nRot : 1
nRing : 1
Max Ring : 6
nHet: 0
fChar : 0
nRig : 7
Flexibility : 0.143
Stereo Centers : 1
TPSA : 0
logS : -4.225
logP: 4.408
logD7.4 : 3.476
ABSORPTION
Caco-2 Permeability : -4.339
MDCK Permeability : 0.0000193559
Pgp-inhibitor : 0.004
Pgp-substrate : 0
HIA : 0.003
F20% : 0.86
F30% : 0.856
DISTRIBUTION
PPB : 0.810311
VD : 3.341
BBB Penetration : 0.991
Fu : 0.112514
METABOLISM
CYP 1A2 inhibitor : 0.655
CYP 1A2 substrate : 0.611
CYP 2C19 inhibitor : 0.229
CYP 2C19 substrate : 0.815
CYP 2C9 inhibitor : 0.045
CYP 2C9 substrate : 0.755
CYP 2D6 inhibitor : 0.018
CYP 2D6 substrate : 0.871
CYP 3A4 inhibitor : 0.051
CYP 3A4 substrate : 0.247
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MEDICINAL CHEMISTRY
QED : 0.485
SAscore : 3.297
Fsp : 0.6
MCE-18 : 15
NPscore : 2.349
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.021
H-HT : 0.683
DILI : 0.038
AMES Toxicity : 0.007
Rat Oral Acute Toxicity : 0.019
FDAMDD : 0.236
Skin Sensitization : 0.68
Carcinogencity : 0.914
Eye Corrosion : 0.9
Eye Irritation : 0.988
Respiratory Toxicity : 0.221
Bioconcentration Factor : 2.314
IGC50 : 2.534
LC50FM : 3.068
LC50DM : 5.916
NR-AR : 0.053
NR-AR-LBD: 0.003
NR-AhR : 0.011
NR-Aromatase : 0.01
NR-ER : 0.072
NR-ER-LBD : 0.211
NR-PPAR-gamma : 0.004
SR-ARE : 0.031
SR-ATAD5 : 0.006
SR-HSE : 0.264
SR-MMP : 0.046
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 : 12.665
t1/2 : 0.225
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