Canonical Smiles : Cc1(Cc2=C(C(C1O)O)C(=C3C(=O)C=C(C(=O)C3=C2O)Oc)O)O
Inchi Key : Zqnolgrkzrdrqo-Gpanfismsa-N
IUPAC : (7S)-5,6,7,9,10-Pentahydroxy-2-Methoxy-7-Methyl-6,8-Dihydro-5H-Anthracene-1,4-Dione
Pubchem ID : 146158126
Smiles : COc1cc(O)c2c(O)c3c(c(O)c2c1O)CC(C)(O)C(=O)C3O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 336.08
Volume : 314.126
Density : 1.07
nHA : 8
nHD : 6
nRot : 1
nRing : 3
Max Ring : 14
nHet: 8
fChar : 0
nRig : 17
Flexibility : 0.059
Stereo Centers : 2
TPSA : 147.68
logS : -2.93
logP: 0.879
logD7.4 : 0.288
ABSORPTION
Caco-2 Permeability : -5.942
MDCK Permeability : 0.00000441472
Pgp-inhibitor : 0.005
Pgp-substrate : 0.986
HIA : 0.701
F20% : 0.508
F30% : 0.162
DISTRIBUTION
PPB : 0.953066
VD : 0.67
BBB Penetration : 0.011
Fu : 0.0995568
METABOLISM
CYP 1A2 inhibitor : 0.08
CYP 1A2 substrate : 0.588
CYP 2C19 inhibitor : 0.011
CYP 2C19 substrate : 0.074
CYP 2C9 inhibitor : 0.027
CYP 2C9 substrate : 0.44
CYP 2D6 inhibitor : 0.008
CYP 2D6 substrate : 0.183
CYP 3A4 inhibitor : 0.027
CYP 3A4 substrate : 0.113
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MEDICINAL CHEMISTRY
QED : 0.414
SAscore : 3.972
Fsp : 0.312
MCE-18 : 75.571
NPscore : 1.993
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 3
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.022
H-HT : 0.269
DILI : 0.881
AMES Toxicity : 0.539
Rat Oral Acute Toxicity : 0.043
FDAMDD : 0.106
Skin Sensitization : 0.59
Carcinogencity : 0.04
Eye Corrosion : 0.003
Eye Irritation : 0.278
Respiratory Toxicity : 0.111
Bioconcentration Factor : 0.499
IGC50 : 3.023
LC50FM : 3.243
LC50DM : 5.121
NR-AR : 0.003
NR-AR-LBD: 0.04
NR-AhR : 0.74
NR-Aromatase : 0.819
NR-ER : 0.604
NR-ER-LBD : 0.604
NR-PPAR-gamma : 0.462
SR-ARE : 0.741
SR-ATAD5 : 0.633
SR-HSE : 0.06
SR-MMP : 0.957
SR-p53 : 0.954
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 11
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 6.62
t1/2 : 0.9
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