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Details of : 2-Epi-P-Menthane-8-Thiol-1-One
Canonical Smiles : CC1=CCC(CC1)C(C)(C)S
Inchi Key : ZQPCOAKGRYBBMR-UHFFFAOYSA-N
IUPAC : 2-(4-methylcyclohex-3-en-1-yl)propane-2-thiol
Pubchem ID : 6427135
Smiles : CC1=CCC(C(C)(C)S)CC1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 170.11
Volume : 188.832
Density : 0.901
nHA : 0
nHD : 0
nRot : 1
nRing : 1
Max Ring : 6
nHet: 1
fChar : 0
nRig : 6
Flexibility : 0.167
Stereo Centers : 1
TPSA : 0
logS : -4.186
logP: 4.412
logD7.4 : 3.819
ABSORPTION
Caco-2 Permeability : -4.279
MDCK Permeability : 0.0000208808
Pgp-inhibitor : 0
Pgp-substrate : 0
HIA : 0.005
F20% : 0.588
F30% : 0.464
DISTRIBUTION
PPB : 0.998755
VD : 4.066
BBB Penetration : 0.283
Fu : 0.0255854
METABOLISM
CYP 1A2 inhibitor : 0.666
CYP 1A2 substrate : 0.372
CYP 2C19 inhibitor : 0.214
CYP 2C19 substrate : 0.823
CYP 2C9 inhibitor : 0.154
CYP 2C9 substrate : 0.79
CYP 2D6 inhibitor : 0.008
CYP 2D6 substrate : 0.458
CYP 3A4 inhibitor : 0.029
CYP 3A4 substrate : 0.226
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MEDICINAL CHEMISTRY
QED : 0.452
SAscore : 3.633
Fsp : 0.8
MCE-18 : 19.556
NPscore : 1.466
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.01
H-HT : 0.81
DILI : 0.046
AMES Toxicity : 0.006
Rat Oral Acute Toxicity : 0.019
FDAMDD : 0.212
Skin Sensitization : 0.27
Carcinogencity : 0.353
Eye Corrosion : 0.815
Eye Irritation : 0.978
Respiratory Toxicity : 0.463
Bioconcentration Factor : 2.602
IGC50 : 3.498
LC50FM : 4.289
LC50DM : 5.827
NR-AR : 0.006
NR-AR-LBD: 0.002
NR-AhR : 0.012
NR-Aromatase : 0.007
NR-ER : 0.057
NR-ER-LBD : 0.006
NR-PPAR-gamma : 0.004
SR-ARE : 0.018
SR-ATAD5 : 0.003
SR-HSE : 0.055
SR-MMP : 0.026
SR-p53 : 0.005
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 1
EXCRETION
CL : 14.581
t1/2 : 0.311
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