Canonical Smiles : CC1(C2=CCC3C4(CC(C(C4(CC(=O)C3(C2CC(C1=O)O)C)C)C(C)(C(=O)CCC(C)(C)O)O)O)C)C
Inchi Key : ITMUUFDDBRYVNJ-VOKXYEOFSA-N
IUPAC : (2S,8S,9R,10R,13R,14S,16R,17R)-17-[(2R)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-2,16-dihydroxy-4,4,9,13,14-pentamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
Pubchem ID : 180535
Smiles : CC1(C2=CCC3C4(CC(C(C4(CC(=O)C3(C2CC(C1=O)O)C)C)C(C)(C(=O)CCC(C)(C)O)O)O)C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 518.32
Volume : 544.196
Density : 0.952
nHA : 7
nHD : 4
nRot : 5
nRing : 4
Max Ring : 17
nHet: 7
fChar : 0
nRig : 23
Flexibility : 0.217
Stereo Centers : 9
TPSA : 132.13
logS : -3.883
logP: 2.117
logD7.4 : 1.543
ABSORPTION
Caco-2 Permeability : -5.114
MDCK Permeability : 0.0000130924
Pgp-inhibitor : 0.561
Pgp-substrate : 0.045
HIA : 0.264
F20% : 0.386
F30% : 0.25
DISTRIBUTION
PPB : 0.65371
VD : 0.587
BBB Penetration : 0.962
Fu : 0.223632
METABOLISM
CYP 1A2 inhibitor : 0.001
CYP 1A2 substrate : 0.288
CYP 2C19 inhibitor : 0.013
CYP 2C19 substrate : 0.889
CYP 2C9 inhibitor : 0.028
CYP 2C9 substrate : 0.494
CYP 2D6 inhibitor : 0.004
CYP 2D6 substrate : 0.136
CYP 3A4 inhibitor : 0.589
CYP 3A4 substrate : 0.219
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MEDICINAL CHEMISTRY
QED : 0.411
SAscore : 5.369
Fsp : 0.833
MCE-18 : 96.436
NPscore : 2.937
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 : 0.001
H-HT : 0.163
DILI : 0.042
AMES Toxicity : 0.042
Rat Oral Acute Toxicity : 0.963
FDAMDD : 0.205
Skin Sensitization : 0.01
Carcinogencity : 0.31
Eye Corrosion : 0.003
Eye Irritation : 0.013
Respiratory Toxicity : 0.934
Bioconcentration Factor : 0.109
IGC50 : 1.532
LC50FM : 2.205
LC50DM : 4.646
NR-AR : 0.298
NR-AR-LBD: 0.149
NR-AhR : 0.032
NR-Aromatase : 0.87
NR-ER : 0.104
NR-ER-LBD : 0.023
NR-PPAR-gamma : 0.028
SR-ARE : 0.205
SR-ATAD5 : 0.033
SR-HSE : 0.007
SR-MMP : 0.948
SR-p53 : 0.035
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 : 5.228
t1/2 : 0.356
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