Canonical Smiles : Coc1=C(C=C(C=C1)C2=Cc(=O)C3=C(O2)C=C(C=C3)O)O
Inchi Key : Qaggicsuevnsgh-Uhfffaoysa-N
IUPAC : 7-Hydroxy-2-(3-Hydroxy-4-Methoxyphenyl)Chromen-4-One
Pubchem ID : 5378220
Smiles : COc1ccc(-c2cc(=O)c3ccc(O)cc3o2)cc1O
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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 : -3.753
logP: 3.217
logD7.4 : 2.79
ABSORPTION
Caco-2 Permeability : -4.76
MDCK Permeability : 0.0000139921
Pgp-inhibitor : 0.005
Pgp-substrate : 0.987
HIA : 0.009
F20% : 0.828
F30% : 0.996
DISTRIBUTION
PPB : 0.967952
VD : 0.503
BBB Penetration : 0.013
Fu : 0.0546042
METABOLISM
CYP 1A2 inhibitor : 0.974
CYP 1A2 substrate : 0.908
CYP 2C19 inhibitor : 0.806
CYP 2C19 substrate : 0.062
CYP 2C9 inhibitor : 0.522
CYP 2C9 substrate : 0.93
CYP 2D6 inhibitor : 0.732
CYP 2D6 substrate : 0.922
CYP 3A4 inhibitor : 0.883
CYP 3A4 substrate : 0.262
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MEDICINAL CHEMISTRY
QED : 0.756
SAscore : 2.15
Fsp : 0.062
MCE-18 : 17
NPscore : 0.992
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 3
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.053
H-HT : 0.101
DILI : 0.9
AMES Toxicity : 0.287
Rat Oral Acute Toxicity : 0.077
FDAMDD : 0.703
Skin Sensitization : 0.887
Carcinogencity : 0.381
Eye Corrosion : 0.004
Eye Irritation : 0.933
Respiratory Toxicity : 0.4
Bioconcentration Factor : 1.225
IGC50 : 4.842
LC50FM : 5.227
LC50DM : 5.495
NR-AR : 0.55
NR-AR-LBD: 0.145
NR-AhR : 0.96
NR-Aromatase : 0.895
NR-ER : 0.955
NR-ER-LBD : 0.975
NR-PPAR-gamma : 0.253
SR-ARE : 0.932
SR-ATAD5 : 0.963
SR-HSE : 0.847
SR-MMP : 0.972
SR-p53 : 0.904
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 4
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 6.807
t1/2 : 0.745
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