Canonical Smiles : C1=Cc(=C(C=C1C2=[O+]C3=Cc(=Cc(=C3C=C2O)O)O)O)O
Inchi Key : Vevzsmaejfvwil-Uhfffaoysa-O
IUPAC : 2-(3,4-Dihydroxyphenyl)Chromenylium-3,5,7-Triol
Pubchem ID : 128861
Smiles : Oc1cc(O)c2cc(O)c(-c3ccc(O)c(O)c3)[o+]c2c1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 287.06
Volume : 275.295
Density : 1.043
nHA : 6
nHD : 5
nRot : 1
nRing : 3
Max Ring : 10
nHet: 6
fChar : 1
nRig : 17
Flexibility : 0.059
Stereo Centers : 0
TPSA : 112.45
logS : -3.432
logP: 2.895
logD7.4 : 2.83
ABSORPTION
Caco-2 Permeability : -5.344
MDCK Permeability : 0.00000712518
Pgp-inhibitor : 0.012
Pgp-substrate : 0.022
HIA : 0.028
F20% : 0.997
F30% : 0.998
DISTRIBUTION
PPB : 0.954309
VD : 0.609
BBB Penetration : 0.011
Fu : 0.056275
METABOLISM
CYP 1A2 inhibitor : 0.735
CYP 1A2 substrate : 0.186
CYP 2C19 inhibitor : 0.035
CYP 2C19 substrate : 0.046
CYP 2C9 inhibitor : 0.168
CYP 2C9 substrate : 0.616
CYP 2D6 inhibitor : 0.146
CYP 2D6 substrate : 0.265
CYP 3A4 inhibitor : 0.174
CYP 3A4 substrate : 0.065
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MEDICINAL CHEMISTRY
QED : 0.347
SAscore : 3.038
Fsp : 0
MCE-18 : 18
NPscore : 1.745
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 1
ALARM NMR Rule : 3
BMS Rule : 2
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.085
H-HT : 0.165
DILI : 0.969
AMES Toxicity : 0.607
Rat Oral Acute Toxicity : 0.096
FDAMDD : 0.811
Skin Sensitization : 0.941
Carcinogencity : 0.069
Eye Corrosion : 0.008
Eye Irritation : 0.949
Respiratory Toxicity : 0.126
Bioconcentration Factor : 1.259
IGC50 : 4.798
LC50FM : 5.37
LC50DM : 5.415
NR-AR : 0.58
NR-AR-LBD: 0.56
NR-AhR : 0.977
NR-Aromatase : 0.928
NR-ER : 0.974
NR-ER-LBD : 0.999
NR-PPAR-gamma : 0.837
SR-ARE : 0.881
SR-ATAD5 : 0.552
SR-HSE : 0.952
SR-MMP : 0.989
SR-p53 : 0.879
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 8
Non Biodegradable Rule : 1
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 2
EXCRETION
CL : 15.311
t1/2 : 0.928
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