Canonical Smiles : CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC(=O)C)C)C
Inchi Key : ODSSDTBFHAYYMD-YOJQYFTNSA-N
IUPAC : [(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] acetate
Pubchem ID : 92157
Smiles : C=C(C)C1CCC2(C)CCC3(C)C(CCC4C5(C)CCC(OC(C)=O)C(C)(C)C5CCC43C)C12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 468.4
Volume : 531.553
Density : 0.881
nHA : 2
nHD : 0
nRot : 3
nRing : 5
Max Ring : 21
nHet: 2
fChar : 0
nRig : 27
Flexibility : 0.111
Stereo Centers : 10
TPSA : 26.3
logS : -6.983
logP: 7.598
logD7.4 : 5.599
ABSORPTION
Caco-2 Permeability : -4.949
MDCK Permeability : 0.00000857194
Pgp-inhibitor : 0.43
Pgp-substrate : 0
HIA : 0.009
F20% : 0.037
F30% : 0.899
DISTRIBUTION
PPB : 0.998632
VD : 1.767
BBB Penetration : 0.739
Fu : 0.0209319
METABOLISM
CYP 1A2 inhibitor : 0.021
CYP 1A2 substrate : 0.406
CYP 2C19 inhibitor : 0.054
CYP 2C19 substrate : 0.969
CYP 2C9 inhibitor : 0.07
CYP 2C9 substrate : 0.392
CYP 2D6 inhibitor : 0.018
CYP 2D6 substrate : 0.778
CYP 3A4 inhibitor : 0.161
CYP 3A4 substrate : 0.64
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MEDICINAL CHEMISTRY
QED : 0.299
SAscore : 4.692
Fsp : 0.906
MCE-18 : 102.164
NPscore : 2.956
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 : 0.028
H-HT : 0.232
DILI : 0.087
AMES Toxicity : 0.015
Rat Oral Acute Toxicity : 0.152
FDAMDD : 0.805
Skin Sensitization : 0.073
Carcinogencity : 0.009
Eye Corrosion : 0.003
Eye Irritation : 0.062
Respiratory Toxicity : 0.688
Bioconcentration Factor : 2.718
IGC50 : 5.543
LC50FM : 6.985
LC50DM : 7.026
NR-AR : 0.012
NR-AR-LBD: 0.034
NR-AhR : 0
NR-Aromatase : 0.263
NR-ER : 0.243
NR-ER-LBD : 0.916
NR-PPAR-gamma : 0.027
SR-ARE : 0.067
SR-ATAD5 : 0.004
SR-HSE : 0.115
SR-MMP : 0.549
SR-p53 : 0.017
Acute/Aquatic Toxicity Rule : 0
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 : 7.779
t1/2 : 0.009
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