Canonical Smiles : CC1C2C3CCC4C5(CCC(=O)C(C5CCC4(C3(CCC2(CC=C1C)C)C)C)(C)C)C
Inchi Key : CJRZLPSJKBMUPM-UHFFFAOYSA-N
IUPAC : 4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydropicen-3-one
Pubchem ID : 131751867
Smiles : CC1=CCC2(C)CCC3(C)C(CCC4C5(C)CCC(=O)C(C)(C)C5CCC43C)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 : -6.697
logP: 7.505
logD7.4 : 5.652
ABSORPTION
Caco-2 Permeability : -5.048
MDCK Permeability : 0.00000676046
Pgp-inhibitor : 0.097
Pgp-substrate : 0
HIA : 0.032
F20% : 0.958
F30% : 0.974
DISTRIBUTION
PPB : 0.995388
VD : 2.595
BBB Penetration : 0.464
Fu : 0.020276
METABOLISM
CYP 1A2 inhibitor : 0.037
CYP 1A2 substrate : 0.622
CYP 2C19 inhibitor : 0.076
CYP 2C19 substrate : 0.98
CYP 2C9 inhibitor : 0.1
CYP 2C9 substrate : 0.611
CYP 2D6 inhibitor : 0.12
CYP 2D6 substrate : 0.839
CYP 3A4 inhibitor : 0.273
CYP 3A4 substrate : 0.737
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MEDICINAL CHEMISTRY
QED : 0.358
SAscore : 4.773
Fsp : 0.9
MCE-18 : 98.667
NPscore : 3.214
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 : 0.267
DILI : 0.035
AMES Toxicity : 0.013
Rat Oral Acute Toxicity : 0.484
FDAMDD : 0.724
Skin Sensitization : 0.049
Carcinogencity : 0.047
Eye Corrosion : 0.003
Eye Irritation : 0.123
Respiratory Toxicity : 0.958
Bioconcentration Factor : 3.288
IGC50 : 5.238
LC50FM : 6.659
LC50DM : 6.503
NR-AR : 0.004
NR-AR-LBD: 0.024
NR-AhR : 0
NR-Aromatase : 0.543
NR-ER : 0.292
NR-ER-LBD : 0.832
NR-PPAR-gamma : 0.012
SR-ARE : 0.063
SR-ATAD5 : 0.003
SR-HSE : 0.077
SR-MMP : 0.694
SR-p53 : 0.002
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 : 20.743
t1/2 : 0.026
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