Canonical Smiles : C1=C(C=C(C(=C1O)O)O)C2=[O+]C3=CC(=CC(=C3C=C2O)O)O.[Cl-]
Inchi Key : FFNDMZIBVDSQFI-UHFFFAOYSA-N
IUPAC : 2-(3,4,5-trihydroxyphenyl)chromenylium-3,5,7-triol;chloride
Pubchem ID : 68245
Smiles : Oc1cc(O)c2cc(O)c(-c3cc(O)c(O)c(O)c3)[o+]c2c1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 303.05
Volume : 284.085
Density : 1.067
nHA : 7
nHD : 6
nRot : 1
nRing : 3
Max Ring : 10
nHet: 7
fChar : 1
nRig : 17
Flexibility : 0.059
Stereo Centers : 0
TPSA : 132.68
logS : -3.457
logP: 2.488
logD7.4 : 2.103
ABSORPTION
Caco-2 Permeability : -5.871
MDCK Permeability : 0.00000569426
Pgp-inhibitor : 0.008
Pgp-substrate : 0.017
HIA : 0.054
F20% : 0.999
F30% : 0.999
DISTRIBUTION
PPB : 0.922022
VD : 0.649
BBB Penetration : 0.01
Fu : 0.086922
METABOLISM
CYP 1A2 inhibitor : 0.495
CYP 1A2 substrate : 0.128
CYP 2C19 inhibitor : 0.022
CYP 2C19 substrate : 0.042
CYP 2C9 inhibitor : 0.158
CYP 2C9 substrate : 0.298
CYP 2D6 inhibitor : 0.029
CYP 2D6 substrate : 0.204
CYP 3A4 inhibitor : 0.089
CYP 3A4 substrate : 0.037
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MEDICINAL CHEMISTRY
QED : 0.301
SAscore : 3.189
Fsp : 0
MCE-18 : 19
NPscore : 1.714
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 : 0.153
H-HT : 0.193
DILI : 0.974
AMES Toxicity : 0.432
Rat Oral Acute Toxicity : 0.033
FDAMDD : 0.859
Skin Sensitization : 0.954
Carcinogencity : 0.04
Eye Corrosion : 0.007
Eye Irritation : 0.94
Respiratory Toxicity : 0.124
Bioconcentration Factor : 1.155
IGC50 : 4.316
LC50FM : 5.198
LC50DM : 5.462
NR-AR : 0.114
NR-AR-LBD: 0.34
NR-AhR : 0.982
NR-Aromatase : 0.914
NR-ER : 0.967
NR-ER-LBD : 0.999
NR-PPAR-gamma : 0.934
SR-ARE : 0.847
SR-ATAD5 : 0.352
SR-HSE : 0.955
SR-MMP : 0.99
SR-p53 : 0.897
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 8
Non Biodegradable Rule : 1
SureChEMBL Rule : 2
FAF-Drugs4 Rule : 2
EXCRETION
CL : 14.752
t1/2 : 0.937
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