Canonical Smiles : CC(C)CC(=O)CC(C)C1CCC(=CC1)C(=O)OC
Inchi Key : IIWNDLDEVPJIBT-OLZOCXBDSA-N
IUPAC : methyl (4R)-4-[(2R)-6-methyl-4-oxoheptan-2-yl]cyclohexene-1-carboxylate
Pubchem ID : 442381
Smiles : CC(C)CC(=O)CC(C)C1CCC(=CC1)C(=O)OC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 266.19
Volume : 295.197
Density : 0.902
nHA : 3
nHD : 0
nRot : 7
nRing : 1
Max Ring : 6
nHet: 3
fChar : 0
nRig : 8
Flexibility : 0.875
Stereo Centers : 2
TPSA : 43.37
logS : -3.379
logP: 3.15
logD7.4 : 3.436
ABSORPTION
Caco-2 Permeability : -4.525
MDCK Permeability : 0.0000223068
Pgp-inhibitor : 0.972
Pgp-substrate : 0.001
HIA : 0.004
F20% : 0.382
F30% : 0.673
DISTRIBUTION
PPB : 0.82798
VD : 0.754
BBB Penetration : 0.986
Fu : 0.128035
METABOLISM
CYP 1A2 inhibitor : 0.326
CYP 1A2 substrate : 0.726
CYP 2C19 inhibitor : 0.639
CYP 2C19 substrate : 0.776
CYP 2C9 inhibitor : 0.87
CYP 2C9 substrate : 0.818
CYP 2D6 inhibitor : 0.009
CYP 2D6 substrate : 0.548
CYP 3A4 inhibitor : 0.369
CYP 3A4 substrate : 0.325
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MEDICINAL CHEMISTRY
QED : 0.691
SAscore : 3.547
Fsp : 0.75
MCE-18 : 20.571
NPscore : 1.679
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.021
H-HT : 0.302
DILI : 0.345
AMES Toxicity : 0.01
Rat Oral Acute Toxicity : 0.003
FDAMDD : 0.411
Skin Sensitization : 0.945
Carcinogencity : 0.089
Eye Corrosion : 0.51
Eye Irritation : 0.829
Respiratory Toxicity : 0.439
Bioconcentration Factor : 0.506
IGC50 : 2.56
LC50FM : 3.28
LC50DM : 3.643
NR-AR : 0.056
NR-AR-LBD: 0.004
NR-AhR : 0.034
NR-Aromatase : 0.007
NR-ER : 0.118
NR-ER-LBD : 0.384
NR-PPAR-gamma : 0.007
SR-ARE : 0.037
SR-ATAD5 : 0.004
SR-HSE : 0.08
SR-MMP : 0.03
SR-p53 : 0.026
Acute/Aquatic Toxicity Rule : 4
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 11.614
t1/2 : 0.751
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