Canonical Smiles : CC(=O)OC1CCC2(C1CCC3(C2CCC4C3(CCC5C4(CCCC5(C)C)C)C)C)C
Inchi Key : CGTGHBWPWUEMOV-RWRWHMSNSA-N
IUPAC : [(3R,3aR,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl] acetate
Pubchem ID : 101700567
Smiles : CC(=O)OC1CCC2(C)C1CCC1(C)C2CCC2C3(C)CCCC(C)(C)C3CCC21C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 428.37
Volume : 482.302
Density : 0.888
nHA : 2
nHD : 0
nRot : 2
nRing : 5
Max Ring : 21
nHet: 2
fChar : 0
nRig : 26
Flexibility : 0.077
Stereo Centers : 9
TPSA : 26.3
logS : -6.948
logP: 7.283
logD7.4 : 5.488
ABSORPTION
Caco-2 Permeability : -5
MDCK Permeability : 0.00000964653
Pgp-inhibitor : 0.44
Pgp-substrate : 0
HIA : 0.008
F20% : 0.716
F30% : 0.969
DISTRIBUTION
PPB : 0.983495
VD : 1.289
BBB Penetration : 0.264
Fu : 0.0186335
METABOLISM
CYP 1A2 inhibitor : 0.02
CYP 1A2 substrate : 0.367
CYP 2C19 inhibitor : 0.063
CYP 2C19 substrate : 0.965
CYP 2C9 inhibitor : 0.065
CYP 2C9 substrate : 0.454
CYP 2D6 inhibitor : 0.066
CYP 2D6 substrate : 0.665
CYP 3A4 inhibitor : 0.137
CYP 3A4 substrate : 0.54
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MEDICINAL CHEMISTRY
QED : 0.398
SAscore : 4.471
Fsp : 0.966
MCE-18 : 98.526
NPscore : 2.319
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 : 0.015
H-HT : 0.195
DILI : 0.06
AMES Toxicity : 0.026
Rat Oral Acute Toxicity : 0.05
FDAMDD : 0.732
Skin Sensitization : 0.426
Carcinogencity : 0.012
Eye Corrosion : 0.003
Eye Irritation : 0.3
Respiratory Toxicity : 0.831
Bioconcentration Factor : 2.502
IGC50 : 5.46
LC50FM : 6.839
LC50DM : 6.59
NR-AR : 0.034
NR-AR-LBD: 0.053
NR-AhR : 0
NR-Aromatase : 0.416
NR-ER : 0.232
NR-ER-LBD : 0.861
NR-PPAR-gamma : 0.034
SR-ARE : 0.081
SR-ATAD5 : 0.004
SR-HSE : 0.126
SR-MMP : 0.283
SR-p53 : 0.009
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 : 8.728
t1/2 : 0.024
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