Canonical Smiles : Cc1(Cccc(O1)(C)C2Ccc3(C2C(Cc4C3(Cc(C5C4(Ccc(C5(C)C)O)C)O)C)O)C)C
Inchi Key : Qfjuymmibfbojy-Uxzrxanasa-N
IUPAC : (3S,5R,6R,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-Pentamethyl-17-[(2R)-2,6,6-Trimethyloxan-2-Yl]-2,3,5,6,7,9,11,12,13,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthrene-3,6,12-Triol
Pubchem ID : 73599
Smiles : CC1(C)CCCC(C)(C2CCC3(C)C2C(O)CC2C4(C)CCC(O)C(C)(C)C4C(O)CC23C)O1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 476.39
Volume : 519.815
Density : 0.916
nHA : 4
nHD : 3
nRot : 1
nRing : 5
Max Ring : 17
nHet: 4
fChar : 0
nRig : 26
Flexibility : 0.038
Stereo Centers : 11
TPSA : 69.92
logS : -4.084
logP: 4.804
logD7.4 : 4.627
ABSORPTION
Caco-2 Permeability : -4.875
MDCK Permeability : 0.0000148753
Pgp-inhibitor : 0.881
Pgp-substrate : 0.003
HIA : 0.024
F20% : 0.007
F30% : 0.564
DISTRIBUTION
PPB : 0.941987
VD : 1.245
BBB Penetration : 0.534
Fu : 0.0536095
METABOLISM
CYP 1A2 inhibitor : 0.003
CYP 1A2 substrate : 0.356
CYP 2C19 inhibitor : 0.023
CYP 2C19 substrate : 0.949
CYP 2C9 inhibitor : 0.074
CYP 2C9 substrate : 0.459
CYP 2D6 inhibitor : 0.003
CYP 2D6 substrate : 0.643
CYP 3A4 inhibitor : 0.152
CYP 3A4 substrate : 0.341
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MEDICINAL CHEMISTRY
QED : 0.453
SAscore : 5.063
Fsp : 1
MCE-18 : 109.333
NPscore : 3.119
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.026
H-HT : 0.351
DILI : 0.016
AMES Toxicity : 0.026
Rat Oral Acute Toxicity : 0.259
FDAMDD : 0.695
Skin Sensitization : 0.08
Carcinogencity : 0.011
Eye Corrosion : 0.003
Eye Irritation : 0.007
Respiratory Toxicity : 0.909
Bioconcentration Factor : 2.302
IGC50 : 5.061
LC50FM : 6.09
LC50DM : 6.453
NR-AR : 0
NR-AR-LBD: 0.004
NR-AhR : 0
NR-Aromatase : 0.715
NR-ER : 0.459
NR-ER-LBD : 0.853
NR-PPAR-gamma : 0.016
SR-ARE : 0.092
SR-ATAD5 : 0.001
SR-HSE : 0.016
SR-MMP : 0.966
SR-p53 : 0.003
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 16.183
t1/2 : 0.033
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