Canonical Smiles : COC1=CC(=C2C(=C1)OC=C(C2=O)C3=CC=C(C=C3)O)O
Inchi Key : KQMVAGISDHMXJJ-UHFFFAOYSA-N
IUPAC : 5-hydroxy-3-(4-hydroxyphenyl)-7-methoxychromen-4-one
Pubchem ID : 5281804
Smiles : COC1=CC(=C2C(=C1)OC=C(C2=O)C3=CC=C(C=C3)O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 284.07
Volume : 282.482
Density : 1.006
nHA : 5
nHD : 2
nRot : 2
nRing : 3
Max Ring : 10
nHet: 5
fChar : 0
nRig : 18
Flexibility : 0.111
Stereo Centers : 0
TPSA : 79.9
logS : -3.497
logP: 3.14
logD7.4 : 2.775
ABSORPTION
Caco-2 Permeability : -4.723
MDCK Permeability : 0.0000112632
Pgp-inhibitor : 0.003
Pgp-substrate : 0.974
HIA : 0.005
F20% : 0.007
F30% : 0.642
DISTRIBUTION
PPB : 0.979731
VD : 0.462
BBB Penetration : 0.02
Fu : 0.0202385
METABOLISM
CYP 1A2 inhibitor : 0.978
CYP 1A2 substrate : 0.8
CYP 2C19 inhibitor : 0.836
CYP 2C19 substrate : 0.059
CYP 2C9 inhibitor : 0.753
CYP 2C9 substrate : 0.949
CYP 2D6 inhibitor : 0.887
CYP 2D6 substrate : 0.901
CYP 3A4 inhibitor : 0.764
CYP 3A4 substrate : 0.152
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MEDICINAL CHEMISTRY
QED : 0.756
SAscore : 2.209
Fsp : 0.062
MCE-18 : 17
NPscore : 1.141
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.048
H-HT : 0.076
DILI : 0.568
AMES Toxicity : 0.186
Rat Oral Acute Toxicity : 0.217
FDAMDD : 0.321
Skin Sensitization : 0.848
Carcinogencity : 0.249
Eye Corrosion : 0.03
Eye Irritation : 0.96
Respiratory Toxicity : 0.128
Bioconcentration Factor : 1.29
IGC50 : 4.751
LC50FM : 5.618
LC50DM : 6.244
NR-AR : 0.047
NR-AR-LBD: 0.241
NR-AhR : 0.962
NR-Aromatase : 0.539
NR-ER : 0.95
NR-ER-LBD : 0.977
NR-PPAR-gamma : 0.91
SR-ARE : 0.909
SR-ATAD5 : 0.908
SR-HSE : 0.275
SR-MMP : 0.922
SR-p53 : 0.913
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 5.979
t1/2 : 0.774
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