Canonical Smiles : C1=CC=C(C=C1)C2=C(C(=O)C3=CC=CC=C3O2)O
Inchi Key : HVQAJTFOCKOKIN-UHFFFAOYSA-N
IUPAC : 3-hydroxy-2-phenylchromen-4-one
Pubchem ID : 11349
Smiles : C1=CC=C(C=C1)C2=C(C(=O)C3=CC=CC=C3O2)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 238.06
Volume : 247.606
Density : 0.961
nHA : 3
nHD : 1
nRot : 1
nRing : 3
Max Ring : 10
nHet: 3
fChar : 0
nRig : 18
Flexibility : 0.056
Stereo Centers : 0
TPSA : 50.44
logS : -3.781
logP: 3.566
logD7.4 : 2.658
ABSORPTION
Caco-2 Permeability : -4.835
MDCK Permeability : 0.0000174033
Pgp-inhibitor : 0.992
Pgp-substrate : 0.002
HIA : 0.005
F20% : 0.048
F30% : 0.839
DISTRIBUTION
PPB : 0.976976
VD : 0.425
BBB Penetration : 0.084
Fu : 0.0165131
METABOLISM
CYP 1A2 inhibitor : 0.974
CYP 1A2 substrate : 0.209
CYP 2C19 inhibitor : 0.765
CYP 2C19 substrate : 0.07
CYP 2C9 inhibitor : 0.637
CYP 2C9 substrate : 0.807
CYP 2D6 inhibitor : 0.091
CYP 2D6 substrate : 0.27
CYP 3A4 inhibitor : 0.064
CYP 3A4 substrate : 0.163
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MEDICINAL CHEMISTRY
QED : 0.708
SAscore : 1.806
Fsp : 0
MCE-18 : 15
NPscore : 0.641
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.008
H-HT : 0.1
DILI : 0.981
AMES Toxicity : 0.494
Rat Oral Acute Toxicity : 0.156
FDAMDD : 0.015
Skin Sensitization : 0.186
Carcinogencity : 0.43
Eye Corrosion : 0.008
Eye Irritation : 0.899
Respiratory Toxicity : 0.213
Bioconcentration Factor : 1.251
IGC50 : 4.274
LC50FM : 5.256
LC50DM : 4.868
NR-AR : 0.01
NR-AR-LBD: 0.079
NR-AhR : 0.912
NR-Aromatase : 0.909
NR-ER : 0.522
NR-ER-LBD : 0.125
NR-PPAR-gamma : 0.956
SR-ARE : 0.841
SR-ATAD5 : 0.726
SR-HSE : 0.225
SR-MMP : 0.726
SR-p53 : 0.842
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 1.746
t1/2 : 0.44
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