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Details of : p-Mentha-8-thiol-3-one
Canonical Smiles : CC1CCC(C(=O)C1)C(C)(C)S
Inchi Key : RVOKNSFEAOYULQ-UHFFFAOYSA-N
IUPAC : 5-methyl-2-(2-sulfanylpropan-2-yl)cyclohexan-1-one
Pubchem ID : 61982
Smiles : CC1CCC(C(C)(C)S)C(=O)C1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 186.11
Volume : 197.623
Density : 0.942
nHA : 1
nHD : 0
nRot : 1
nRing : 1
Max Ring : 6
nHet: 2
fChar : 0
nRig : 7
Flexibility : 0.143
Stereo Centers : 2
TPSA : 17.07
logS : -2.301
logP: 2.506
logD7.4 : 2.219
ABSORPTION
Caco-2 Permeability : -4.421
MDCK Permeability : 0.0000299408
Pgp-inhibitor : 0
Pgp-substrate : 0.001
HIA : 0.007
F20% : 0.017
F30% : 0.002
DISTRIBUTION
PPB : 0.960053
VD : 1.318
BBB Penetration : 0.62
Fu : 0.0506232
METABOLISM
CYP 1A2 inhibitor : 0.103
CYP 1A2 substrate : 0.405
CYP 2C19 inhibitor : 0.058
CYP 2C19 substrate : 0.803
CYP 2C9 inhibitor : 0.069
CYP 2C9 substrate : 0.864
CYP 2D6 inhibitor : 0.002
CYP 2D6 substrate : 0.672
CYP 3A4 inhibitor : 0.012
CYP 3A4 substrate : 0.244
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MEDICINAL CHEMISTRY
QED : 0.623
SAscore : 3.836
Fsp : 0.9
MCE-18 : 22.737
NPscore : 0.878
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.006
H-HT : 0.47
DILI : 0.394
AMES Toxicity : 0.023
Rat Oral Acute Toxicity : 0.162
FDAMDD : 0.256
Skin Sensitization : 0.229
Carcinogencity : 0.163
Eye Corrosion : 0.208
Eye Irritation : 0.543
Respiratory Toxicity : 0.755
Bioconcentration Factor : 1.08
IGC50 : 3.251
LC50FM : 3.769
LC50DM : 5.565
NR-AR : 0.008
NR-AR-LBD: 0.003
NR-AhR : 0.023
NR-Aromatase : 0.006
NR-ER : 0.082
NR-ER-LBD : 0.011
NR-PPAR-gamma : 0.004
SR-ARE : 0.017
SR-ATAD5 : 0.004
SR-HSE : 0.046
SR-MMP : 0.018
SR-p53 : 0.008
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 1
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 1
EXCRETION
CL : 14.487
t1/2 : 0.595
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