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Details of : Trans-P-Mentha-2,8-Dien-1-Ol
Canonical Smiles : CC(=C)C1CCC(C=C1)(C)O
Inchi Key : MKPMHJQMNACGDI-UHFFFAOYSA-N
IUPAC : 1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-ol
Pubchem ID : 155626
Smiles : CC(=C)C1CCC(C=C1)(C)O
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 : 7
Flexibility : 0.143
Stereo Centers : 2
TPSA : 20.23
logS : -1.736
logP: 2.365
logD7.4 : 1.631
ABSORPTION
Caco-2 Permeability : -4.231
MDCK Permeability : 0.0000259287
Pgp-inhibitor : 0
Pgp-substrate : 0.001
HIA : 0.004
F20% : 0.008
F30% : 0.003
DISTRIBUTION
PPB : 0.494655
VD : 1.191
BBB Penetration : 0.998
Fu : 0.485842
METABOLISM
CYP 1A2 inhibitor : 0.064
CYP 1A2 substrate : 0.818
CYP 2C19 inhibitor : 0.097
CYP 2C19 substrate : 0.853
CYP 2C9 inhibitor : 0.023
CYP 2C9 substrate : 0.375
CYP 2D6 inhibitor : 0.012
CYP 2D6 substrate : 0.583
CYP 3A4 inhibitor : 0.313
CYP 3A4 substrate : 0.356
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MEDICINAL CHEMISTRY
QED : 0.571
SAscore : 4.127
Fsp : 0.6
MCE-18 : 20
NPscore : 3.573
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 : 0.01
H-HT : 0.07
DILI : 0.026
AMES Toxicity : 0.011
Rat Oral Acute Toxicity : 0.034
FDAMDD : 0.045
Skin Sensitization : 0.039
Carcinogencity : 0.673
Eye Corrosion : 0.041
Eye Irritation : 0.823
Respiratory Toxicity : 0.102
Bioconcentration Factor : 1.338
IGC50 : 2.401
LC50FM : 3.019
LC50DM : 3.869
NR-AR : 0.006
NR-AR-LBD: 0.003
NR-AhR : 0.007
NR-Aromatase : 0.015
NR-ER : 0.126
NR-ER-LBD : 0.024
NR-PPAR-gamma : 0.003
SR-ARE : 0.051
SR-ATAD5 : 0.006
SR-HSE : 0.032
SR-MMP : 0.381
SR-p53 : 0.012
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 : 8.349
t1/2 : 0.514
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