Canonical Smiles : Cc1C(=O)Ccc2C1(Ccc3C2(Ccc4(C3(Ccc5(C4Cc(Cc5)(C)C)C)C)C)C)C
Inchi Key : Ofmxgfhwlzpcfl-Svrpqwsvsa-N
IUPAC : (4R,4As,6As,6As,6Br,8Ar,12Ar,14As,14Bs)-4,4A,6A,6B,8A,11,11,14A-Octamethyl-2,4,5,6,6A,7,8,9,10,12,12A,13,14,14B-Tetradecahydro-1H-Picen-3-One
Pubchem ID : 91472
Smiles : CC1C(=O)CCC2C1(C)CCC1C2(C)CCC2(C)C3CC(C)(C)CCC3(C)CCC12C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 426.39
Volume : 490.807
Density : 0.869
nHA : 1
nHD : 0
nRot : 0
nRing : 5
Max Ring : 22
nHet: 1
fChar : 0
nRig : 27
Flexibility : 0
Stereo Centers : 9
TPSA : 17.07
logS : -6.845
logP: 7.545
logD7.4 : 5.952
ABSORPTION
Caco-2 Permeability : -5.159
MDCK Permeability : 0.00000587736
Pgp-inhibitor : 0.086
Pgp-substrate : 0
HIA : 0.157
F20% : 0.712
F30% : 0.981
DISTRIBUTION
PPB : 0.979387
VD : 1.684
BBB Penetration : 0.484
Fu : 0.0207688
METABOLISM
CYP 1A2 inhibitor : 0.02
CYP 1A2 substrate : 0.63
CYP 2C19 inhibitor : 0.046
CYP 2C19 substrate : 0.97
CYP 2C9 inhibitor : 0.061
CYP 2C9 substrate : 0.39
CYP 2D6 inhibitor : 0.072
CYP 2D6 substrate : 0.704
CYP 3A4 inhibitor : 0.167
CYP 3A4 substrate : 0.447
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MEDICINAL CHEMISTRY
QED : 0.379
SAscore : 4.739
Fsp : 0.967
MCE-18 : 103.051
NPscore : 2.644
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.012
H-HT : 0.272
DILI : 0.022
AMES Toxicity : 0.038
Rat Oral Acute Toxicity : 0.227
FDAMDD : 0.564
Skin Sensitization : 0.436
Carcinogencity : 0.012
Eye Corrosion : 0.003
Eye Irritation : 0.726
Respiratory Toxicity : 0.931
Bioconcentration Factor : 2.316
IGC50 : 5.37
LC50FM : 6.726
LC50DM : 6.495
NR-AR : 0.013
NR-AR-LBD: 0.036
NR-AhR : 0
NR-Aromatase : 0.656
NR-ER : 0.298
NR-ER-LBD : 0.709
NR-PPAR-gamma : 0.021
SR-ARE : 0.068
SR-ATAD5 : 0.003
SR-HSE : 0.065
SR-MMP : 0.31
SR-p53 : 0.001
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 : 19.969
t1/2 : 0.033
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