Canonical Smiles : C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)O
Inchi Key : IQPNAANSBPBGFQ-UHFFFAOYSA-N
IUPAC : 2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
Pubchem ID : 5280445
Smiles : C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 286.05
Volume : 273.977
Density : 1.044
nHA : 6
nHD : 4
nRot : 1
nRing : 3
Max Ring : 10
nHet: 6
fChar : 0
nRig : 18
Flexibility : 0.056
Stereo Centers : 0
TPSA : 111.13
logS : -3.629
logP: 2.902
logD7.4 : 2.361
ABSORPTION
Caco-2 Permeability : -5.028
MDCK Permeability : 0.0000100467
Pgp-inhibitor : 0.004
Pgp-substrate : 0.274
HIA : 0.047
F20% : 0.998
F30% : 1
DISTRIBUTION
PPB : 0.954357
VD : 0.533
BBB Penetration : 0.009
Fu : 0.0598461
METABOLISM
CYP 1A2 inhibitor : 0.981
CYP 1A2 substrate : 0.154
CYP 2C19 inhibitor : 0.124
CYP 2C19 substrate : 0.046
CYP 2C9 inhibitor : 0.576
CYP 2C9 substrate : 0.842
CYP 2D6 inhibitor : 0.568
CYP 2D6 substrate : 0.559
CYP 3A4 inhibitor : 0.549
CYP 3A4 substrate : 0.092
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MEDICINAL CHEMISTRY
QED : 0.511
SAscore : 2.42
Fsp : 0
MCE-18 : 18
NPscore : 1.499
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 1
ALARM NMR Rule : 3
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.064
H-HT : 0.084
DILI : 0.905
AMES Toxicity : 0.536
Rat Oral Acute Toxicity : 0.046
FDAMDD : 0.741
Skin Sensitization : 0.946
Carcinogencity : 0.095
Eye Corrosion : 0.009
Eye Irritation : 0.944
Respiratory Toxicity : 0.22
Bioconcentration Factor : 1.016
IGC50 : 4.432
LC50FM : 5.222
LC50DM : 5.302
NR-AR : 0.079
NR-AR-LBD: 0.169
NR-AhR : 0.977
NR-Aromatase : 0.908
NR-ER : 0.954
NR-ER-LBD : 0.996
NR-PPAR-gamma : 0.939
SR-ARE : 0.884
SR-ATAD5 : 0.675
SR-HSE : 0.888
SR-MMP : 0.976
SR-p53 : 0.891
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 7
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 8.146
t1/2 : 0.898
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