Canonical Smiles : CC1(C2=CCC3C4(CC(C(C4(CC(=O)C3(C2C=C(C1=O)O)C)C)C(C)(C(=O)CC(C(C)(C)O)O)O)O)C)C
Inchi Key : FBGLZDYMEULGSX-UHFFFAOYSA-N
IUPAC : 2,16-dihydroxy-4,4,9,13,14-pentamethyl-17-(2,5,6-trihydroxy-6-methyl-3-oxoheptan-2-yl)-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione
Pubchem ID : 270061
Smiles : CC(C)(O)C(O)CC(=O)C(C)(O)C1C(O)CC2(C)C3C=CC4C(CC(=O)C(=O)C4(C)C)C3(C)C(=O)CC12C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 532.3
Volume : 550.35
Density : 0.967
nHA : 8
nHD : 4
nRot : 5
nRing : 4
Max Ring : 17
nHet: 8
fChar : 0
nRig : 24
Flexibility : 0.208
Stereo Centers : 10
TPSA : 149.2
logS : -3.835
logP: 1.898
logD7.4 : 1.637
ABSORPTION
Caco-2 Permeability : -5.215
MDCK Permeability : 0.000022018
Pgp-inhibitor : 0.969
Pgp-substrate : 0.357
HIA : 0.749
F20% : 0.126
F30% : 0.035
DISTRIBUTION
PPB : 0.658281
VD : 0.403
BBB Penetration : 0.959
Fu : 0.223223
METABOLISM
CYP 1A2 inhibitor : 0.001
CYP 1A2 substrate : 0.448
CYP 2C19 inhibitor : 0.013
CYP 2C19 substrate : 0.838
CYP 2C9 inhibitor : 0.016
CYP 2C9 substrate : 0.236
CYP 2D6 inhibitor : 0.002
CYP 2D6 substrate : 0.09
CYP 3A4 inhibitor : 0.608
CYP 3A4 substrate : 0.645
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MEDICINAL CHEMISTRY
QED : 0.311
SAscore : 5.641
Fsp : 0.8
MCE-18 : 97.778
NPscore : 2.242
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 1
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0
H-HT : 0.053
DILI : 0.051
AMES Toxicity : 0.046
Rat Oral Acute Toxicity : 0.502
FDAMDD : 0.093
Skin Sensitization : 0.022
Carcinogencity : 0.191
Eye Corrosion : 0.003
Eye Irritation : 0.006
Respiratory Toxicity : 0.668
Bioconcentration Factor : 0.274
IGC50 : 2.74
LC50FM : 2.762
LC50DM : 4.484
NR-AR : 0.003
NR-AR-LBD: 0.014
NR-AhR : 0.013
NR-Aromatase : 0.653
NR-ER : 0.196
NR-ER-LBD : 0.024
NR-PPAR-gamma : 0.006
SR-ARE : 0.288
SR-ATAD5 : 0.052
SR-HSE : 0.005
SR-MMP : 0.954
SR-p53 : 0.435
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 3
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 4.879
t1/2 : 0.182
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