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Details of : 8-Acetylthio-P-Menthan-3-One
Canonical Smiles : CC1CCC(C(=O)C1)C(C)(C)OC(=S)C
Inchi Key : ICHFAYSVCHABJK-LHIURRSHSA-N
IUPAC : O-[2-[(1S)-4-methyl-2-oxocyclohexyl]propan-2-yl] ethanethioate
Pubchem ID : 175606
Smiles : CC1CCC(C(=O)C1)C(C)(C)OC(=S)C
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 228.12
Volume : 238.368
Density : 0.957
nHA : 2
nHD : 0
nRot : 3
nRing : 1
Max Ring : 6
nHet: 3
fChar : 0
nRig : 8
Flexibility : 0.375
Stereo Centers : 2
TPSA : 26.3
logS : -2.853
logP: 2.806
logD7.4 : 2.119
ABSORPTION
Caco-2 Permeability : -4.524
MDCK Permeability : 0.0000252522
Pgp-inhibitor : 0.004
Pgp-substrate : 0
HIA : 0.011
F20% : 0.011
F30% : 0.029
DISTRIBUTION
PPB : 0.699929
VD : 1.027
BBB Penetration : 0.963
Fu : 0.295294
METABOLISM
CYP 1A2 inhibitor : 0.095
CYP 1A2 substrate : 0.354
CYP 2C19 inhibitor : 0.225
CYP 2C19 substrate : 0.849
CYP 2C9 inhibitor : 0.138
CYP 2C9 substrate : 0.718
CYP 2D6 inhibitor : 0.005
CYP 2D6 substrate : 0.235
CYP 3A4 inhibitor : 0.054
CYP 3A4 substrate : 0.264
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MEDICINAL CHEMISTRY
QED : 0.679
SAscore : 3.939
Fsp : 0.833
MCE-18 : 24.545
NPscore : 0.666
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.005
H-HT : 0.312
DILI : 0.455
AMES Toxicity : 0.011
Rat Oral Acute Toxicity : 0.153
FDAMDD : 0.313
Skin Sensitization : 0.097
Carcinogencity : 0.467
Eye Corrosion : 0.355
Eye Irritation : 0.335
Respiratory Toxicity : 0.356
Bioconcentration Factor : 0.858
IGC50 : 3.169
LC50FM : 3.595
LC50DM : 4.012
NR-AR : 0.024
NR-AR-LBD: 0.006
NR-AhR : 0.015
NR-Aromatase : 0.02
NR-ER : 0.136
NR-ER-LBD : 0.486
NR-PPAR-gamma : 0.032
SR-ARE : 0.034
SR-ATAD5 : 0.005
SR-HSE : 0.28
SR-MMP : 0.085
SR-p53 : 0.009
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 2
SureChEMBL Rule : 2
FAF-Drugs4 Rule : 2
EXCRETION
CL : 7.683
t1/2 : 0.612
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