Canonical Smiles : CC1(CCCC2(C1CCC3(C2CC(=O)O3)C)C)C
Inchi Key : IMKJGXCIJJXALX-SHUKQUCYSA-N
IUPAC : (3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one
Pubchem ID : 929262
Smiles : CC1(CCCC2(C1CCC3(C2CC(=O)O3)C)C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 250.19
Volume : 274.567
Density : 0.911
nHA : 2
nHD : 0
nRot : 0
nRing : 3
Max Ring : 13
nHet: 2
fChar : 0
nRig : 16
Flexibility : 0
Stereo Centers : 4
TPSA : 26.3
logS : -5.292
logP: 4.34
logD7.4 : 4.291
ABSORPTION
Caco-2 Permeability : -4.806
MDCK Permeability : 0.0000207144
Pgp-inhibitor : 0.778
Pgp-substrate : 0
HIA : 0.005
F20% : 0.012
F30% : 0.831
DISTRIBUTION
PPB : 0.923989
VD : 0.734
BBB Penetration : 0.386
Fu : 0.190358
METABOLISM
CYP 1A2 inhibitor : 0.065
CYP 1A2 substrate : 0.382
CYP 2C19 inhibitor : 0.171
CYP 2C19 substrate : 0.922
CYP 2C9 inhibitor : 0.291
CYP 2C9 substrate : 0.279
CYP 2D6 inhibitor : 0.01
CYP 2D6 substrate : 0.604
CYP 3A4 inhibitor : 0.177
CYP 3A4 substrate : 0.296
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MEDICINAL CHEMISTRY
QED : 0.609
SAscore : 3.941
Fsp : 0.938
MCE-18 : 56.903
NPscore : 3.046
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.012
H-HT : 0.148
DILI : 0.043
AMES Toxicity : 0.011
Rat Oral Acute Toxicity : 0.05
FDAMDD : 0.519
Skin Sensitization : 0.339
Carcinogencity : 0.052
Eye Corrosion : 0.289
Eye Irritation : 0.496
Respiratory Toxicity : 0.949
Bioconcentration Factor : 2.798
IGC50 : 4.354
LC50FM : 4.928
LC50DM : 5.836
NR-AR : 0.022
NR-AR-LBD: 0.008
NR-AhR : 0.001
NR-Aromatase : 0.064
NR-ER : 0.146
NR-ER-LBD : 0.503
NR-PPAR-gamma : 0.035
SR-ARE : 0.035
SR-ATAD5 : 0.005
SR-HSE : 0.086
SR-MMP : 0.07
SR-p53 : 0.005
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 14.804
t1/2 : 0.186
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