Canonical Smiles : CC1CCC2(CCC3(C4=CCC5C(C(=O)CCC5(C4CCC3(C2C1C)C)C)(C)C)C)C
Inchi Key : JUMCLWDAFILWKD-UHFFFAOYSA-N
IUPAC : 4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,4a,5,7,8,9,10,11,12,12a,13,14,14a-tetradecahydropicen-3-one
Pubchem ID : 618607
Smiles : CC1CCC2(C)CCC3(C)C4=CCC5C(C)(C)C(=O)CCC5(C)C4CCC3(C)C2C1C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 424.37
Volume : 488.171
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 : -6.808
logP: 7.386
logD7.4 : 5.853
ABSORPTION
Caco-2 Permeability : -5.061
MDCK Permeability : 0.00000672522
Pgp-inhibitor : 0.318
Pgp-substrate : 0
HIA : 0.014
F20% : 0.621
F30% : 0.956
DISTRIBUTION
PPB : 1.00124
VD : 1.732
BBB Penetration : 0.891
Fu : 0.0201443
METABOLISM
CYP 1A2 inhibitor : 0.029
CYP 1A2 substrate : 0.635
CYP 2C19 inhibitor : 0.083
CYP 2C19 substrate : 0.98
CYP 2C9 inhibitor : 0.118
CYP 2C9 substrate : 0.516
CYP 2D6 inhibitor : 0.079
CYP 2D6 substrate : 0.78
CYP 3A4 inhibitor : 0.353
CYP 3A4 substrate : 0.818
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MEDICINAL CHEMISTRY
QED : 0.358
SAscore : 4.839
Fsp : 0.9
MCE-18 : 98.667
NPscore : 3.402
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 : 0.002
H-HT : 0.228
DILI : 0.024
AMES Toxicity : 0.015
Rat Oral Acute Toxicity : 0.355
FDAMDD : 0.644
Skin Sensitization : 0.008
Carcinogencity : 0.061
Eye Corrosion : 0.003
Eye Irritation : 0.106
Respiratory Toxicity : 0.976
Bioconcentration Factor : 3.188
IGC50 : 5.217
LC50FM : 6.327
LC50DM : 6.429
NR-AR : 0.003
NR-AR-LBD: 0.014
NR-AhR : 0
NR-Aromatase : 0.811
NR-ER : 0.32
NR-ER-LBD : 0.869
NR-PPAR-gamma : 0.022
SR-ARE : 0.092
SR-ATAD5 : 0.003
SR-HSE : 0.092
SR-MMP : 0.787
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 : 17.389
t1/2 : 0.022
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