Canonical Smiles : CC1CCC(C(=O)C1)C(C)C
Inchi Key : NFLGAXVYCFJBMK-BDAKNGLRSA-N
IUPAC : (2S,5R)-5-methyl-2-propan-2-ylcyclohexan-1-one
Pubchem ID : 26447
Smiles : CC1CCC(C(=O)C1)C(C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 154.14
Volume : 179.114
Density : 0.861
nHA : 1
nHD : 0
nRot : 1
nRing : 1
Max Ring : 6
nHet: 1
fChar : 0
nRig : 7
Flexibility : 0.143
Stereo Centers : 2
TPSA : 17.07
logS : -2.458
logP: 2.506
logD7.4 : 2.383
ABSORPTION
Caco-2 Permeability : -4.337
MDCK Permeability : 0.0000247984
Pgp-inhibitor : 0
Pgp-substrate : 0.001
HIA : 0.004
F20% : 0.17
F30% : 0.271
DISTRIBUTION
PPB : 0.74066
VD : 1.252
BBB Penetration : 0.991
Fu : 0.198115
METABOLISM
CYP 1A2 inhibitor : 0.19
CYP 1A2 substrate : 0.699
CYP 2C19 inhibitor : 0.052
CYP 2C19 substrate : 0.903
CYP 2C9 inhibitor : 0.122
CYP 2C9 substrate : 0.921
CYP 2D6 inhibitor : 0.003
CYP 2D6 substrate : 0.519
CYP 3A4 inhibitor : 0.026
CYP 3A4 substrate : 0.347
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MEDICINAL CHEMISTRY
QED : 0.567
SAscore : 3.289
Fsp : 0.9
MCE-18 : 17.684
NPscore : 1.581
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 : 0.389
DILI : 0.424
AMES Toxicity : 0.066
Rat Oral Acute Toxicity : 0.162
FDAMDD : 0.045
Skin Sensitization : 0.208
Carcinogencity : 0.412
Eye Corrosion : 0.703
Eye Irritation : 0.927
Respiratory Toxicity : 0.151
Bioconcentration Factor : 0.685
IGC50 : 2.534
LC50FM : 2.938
LC50DM : 3.918
NR-AR : 0.016
NR-AR-LBD: 0.003
NR-AhR : 0.025
NR-Aromatase : 0.004
NR-ER : 0.255
NR-ER-LBD : 0.291
NR-PPAR-gamma : 0.003
SR-ARE : 0.016
SR-ATAD5 : 0.003
SR-HSE : 0.16
SR-MMP : 0.011
SR-p53 : 0.004
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 15.942
t1/2 : 0.573
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