Canonical Smiles : Cc1(Cccc(O1)(C)C2Ccc3(C2C(Cc4C3(Ccc5C4(Ccc(C5(C)C)O)C)C)O)C)C
Inchi Key : Pvlhojxlnbfhdx-Xhjpddkbsa-N
IUPAC : (3S,5R,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-3,12-Diol
Pubchem ID : 73498
Smiles : CC1(C)CCCC(C)(C2CCC3(C)C2C(O)CC2C4(C)CCC(O)C(C)(C)C4CCC23C)O1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 460.39
Volume : 511.024
Density : 0.901
nHA : 3
nHD : 2
nRot : 1
nRing : 5
Max Ring : 17
nHet: 3
fChar : 0
nRig : 26
Flexibility : 0.038
Stereo Centers : 10
TPSA : 49.69
logS : -4.427
logP: 5.842
logD7.4 : 4.933
ABSORPTION
Caco-2 Permeability : -4.936
MDCK Permeability : 0.0000114761
Pgp-inhibitor : 0.643
Pgp-substrate : 0
HIA : 0.013
F20% : 0.018
F30% : 0.745
DISTRIBUTION
PPB : 0.978502
VD : 1.328
BBB Penetration : 0.818
Fu : 0.0354563
METABOLISM
CYP 1A2 inhibitor : 0.009
CYP 1A2 substrate : 0.432
CYP 2C19 inhibitor : 0.035
CYP 2C19 substrate : 0.956
CYP 2C9 inhibitor : 0.077
CYP 2C9 substrate : 0.474
CYP 2D6 inhibitor : 0.005
CYP 2D6 substrate : 0.802
CYP 3A4 inhibitor : 0.135
CYP 3A4 substrate : 0.373
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MEDICINAL CHEMISTRY
QED : 0.455
SAscore : 4.852
Fsp : 1
MCE-18 : 106.6
NPscore : 2.891
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 : 0.03
H-HT : 0.391
DILI : 0.011
AMES Toxicity : 0.015
Rat Oral Acute Toxicity : 0.148
FDAMDD : 0.727
Skin Sensitization : 0.116
Carcinogencity : 0.012
Eye Corrosion : 0.003
Eye Irritation : 0.013
Respiratory Toxicity : 0.933
Bioconcentration Factor : 3.056
IGC50 : 5.254
LC50FM : 6.431
LC50DM : 6.463
NR-AR : 0.001
NR-AR-LBD: 0.009
NR-AhR : 0
NR-Aromatase : 0.501
NR-ER : 0.493
NR-ER-LBD : 0.935
NR-PPAR-gamma : 0.028
SR-ARE : 0.096
SR-ATAD5 : 0.001
SR-HSE : 0.018
SR-MMP : 0.921
SR-p53 : 0.002
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 : 16.367
t1/2 : 0.027
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