Canonical Smiles : Cc(=O)Oc(C)(C)Ccc(=O)C(C)(C1C(Cc2(C1(Cc(=O)C3(C2Cc=C4C3Cc(C(=O)C4(C)C)O)C)C)C)O)O
Inchi Key : Qzjjdoyzvruedy-Uhfffaoysa-N
IUPAC : [6-(2,16-Dihydroxy-4,4,9,13,14-Pentamethyl-3,11-Dioxo-2,7,8,10,12,15,16,17-Octahydro-1H-Cyclopenta[A]Phenanthren-17-Yl)-6-Hydroxy-2-Methyl-5-Oxoheptan-2-Yl] Acetate
Pubchem ID : 588303
Smiles : CC(=O)OC(C)(C)CCC(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(=O)C(O)C4(C)C)C3(C)C(=O)CC12C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 560.33
Volume : 584.942
Density : 0.958
nHA : 8
nHD : 3
nRot : 7
nRing : 4
Max Ring : 17
nHet: 8
fChar : 0
nRig : 24
Flexibility : 0.292
Stereo Centers : 9
TPSA : 138.2
logS : -4.262
logP: 2.8
logD7.4 : 2.365
ABSORPTION
Caco-2 Permeability : -5.208
MDCK Permeability : 0.0000173012
Pgp-inhibitor : 0.923
Pgp-substrate : 0.035
HIA : 0.58
F20% : 0.792
F30% : 0.891
DISTRIBUTION
PPB : 0.716704
VD : 0.572
BBB Penetration : 0.97
Fu : 0.212952
METABOLISM
CYP 1A2 inhibitor : 0.001
CYP 1A2 substrate : 0.205
CYP 2C19 inhibitor : 0.019
CYP 2C19 substrate : 0.902
CYP 2C9 inhibitor : 0.036
CYP 2C9 substrate : 0.325
CYP 2D6 inhibitor : 0.007
CYP 2D6 substrate : 0.121
CYP 3A4 inhibitor : 0.694
CYP 3A4 substrate : 0.409
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MEDICINAL CHEMISTRY
QED : 0.33
SAscore : 5.392
Fsp : 0.812
MCE-18 : 97.931
NPscore : 2.892
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0
H-HT : 0.092
DILI : 0.175
AMES Toxicity : 0.041
Rat Oral Acute Toxicity : 0.946
FDAMDD : 0.191
Skin Sensitization : 0.009
Carcinogencity : 0.602
Eye Corrosion : 0.003
Eye Irritation : 0.01
Respiratory Toxicity : 0.95
Bioconcentration Factor : 0.147
IGC50 : 1.915
LC50FM : 2.874
LC50DM : 4.842
NR-AR : 0.341
NR-AR-LBD: 0.466
NR-AhR : 0.026
NR-Aromatase : 0.859
NR-ER : 0.083
NR-ER-LBD : 0.297
NR-PPAR-gamma : 0.116
SR-ARE : 0.264
SR-ATAD5 : 0.04
SR-HSE : 0.013
SR-MMP : 0.957
SR-p53 : 0.093
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 5.497
t1/2 : 0.292
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