Canonical Smiles : CC1=C(C(=O)OC(C1)C(C)(C2(CCC3(C2(CCC4C3CC(C5(C4(C(=O)C=CC5)C)O)Cl)C)O)O)O)C
Inchi Key : DSFWZSDSZFDOMA-UHFFFAOYSA-N
IUPAC : 2-[1-(6-chloro-5,14,17-trihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-yl)-1-hydroxyethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
Pubchem ID : 13743195
Smiles : CC1=C(C)C(=O)OC(C(C)(O)C2(O)CCC3(O)C4CC(Cl)C5(O)C=CCC(=O)C5(C)C4CCC32C)C1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 522.24
Volume : 516.259
Density : 1.012
nHA : 7
nHD : 4
nRot : 2
nRing : 5
Max Ring : 17
nHet: 8
fChar : 0
nRig : 28
Flexibility : 0.071
Stereo Centers : 10
TPSA : 124.29
logS : -3.85
logP: 2.333
logD7.4 : 1.989
ABSORPTION
Caco-2 Permeability : -4.889
MDCK Permeability : 0.0000160243
Pgp-inhibitor : 0.015
Pgp-substrate : 0.202
HIA : 0.061
F20% : 0.005
F30% : 0.209
DISTRIBUTION
PPB : 0.721069
VD : 0.824
BBB Penetration : 1
Fu : 0.204454
METABOLISM
CYP 1A2 inhibitor : 0.01
CYP 1A2 substrate : 0.803
CYP 2C19 inhibitor : 0.089
CYP 2C19 substrate : 0.815
CYP 2C9 inhibitor : 0.04
CYP 2C9 substrate : 0.133
CYP 2D6 inhibitor : 0.018
CYP 2D6 substrate : 0.12
CYP 3A4 inhibitor : 0.611
CYP 3A4 substrate : 0.92
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MEDICINAL CHEMISTRY
QED : 0.25
SAscore : 5.721
Fsp : 0.786
MCE-18 : 108.24
NPscore : 2.935
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.035
H-HT : 0.373
DILI : 0.068
AMES Toxicity : 0.029
Rat Oral Acute Toxicity : 0.947
FDAMDD : 0.85
Skin Sensitization : 0.014
Carcinogencity : 0.916
Eye Corrosion : 0.003
Eye Irritation : 0.007
Respiratory Toxicity : 0.76
Bioconcentration Factor : 0.306
IGC50 : 2.247
LC50FM : 2.538
LC50DM : 4.911
NR-AR : 0.975
NR-AR-LBD: 0.965
NR-AhR : 0.051
NR-Aromatase : 0.907
NR-ER : 0.334
NR-ER-LBD : 0.501
NR-PPAR-gamma : 0.163
SR-ARE : 0.887
SR-ATAD5 : 0.781
SR-HSE : 0.257
SR-MMP : 0.967
SR-p53 : 0.924
Acute/Aquatic Toxicity Rule : 5
Genotoxic Carcinogenicity Rule : 4
Non Genotoxic Carcinogenicity Rule : 2
Skin Sensitization Rule : 5
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 3.716
t1/2 : 0.098
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