Canonical Smiles : COC1=CC(=C2C(=C1)OC=C(C2=O)C3=C(C=C(C=C3)O)O)O
Inchi Key : ALFNTRJPGFNJQV-UHFFFAOYSA-N
IUPAC : 3-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one
Pubchem ID : 5281706
Smiles : COc1cc(O)c2c(=O)c(-c3ccc(O)cc3O)coc2c1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 300.06
Volume : 291.273
Density : 1.03
nHA : 6
nHD : 3
nRot : 2
nRing : 3
Max Ring : 10
nHet: 6
fChar : 0
nRig : 18
Flexibility : 0.111
Stereo Centers : 0
TPSA : 100.13
logS : -3.465
logP: 2.93
logD7.4 : 2.688
ABSORPTION
Caco-2 Permeability : -4.84
MDCK Permeability : 0.00000743797
Pgp-inhibitor : 0.005
Pgp-substrate : 0.933
HIA : 0.008
F20% : 0.048
F30% : 0.942
DISTRIBUTION
PPB : 0.974437
VD : 0.483
BBB Penetration : 0.011
Fu : 0.0310969
METABOLISM
CYP 1A2 inhibitor : 0.97
CYP 1A2 substrate : 0.792
CYP 2C19 inhibitor : 0.563
CYP 2C19 substrate : 0.052
CYP 2C9 inhibitor : 0.705
CYP 2C9 substrate : 0.94
CYP 2D6 inhibitor : 0.833
CYP 2D6 substrate : 0.862
CYP 3A4 inhibitor : 0.702
CYP 3A4 substrate : 0.101
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MEDICINAL CHEMISTRY
QED : 0.672
SAscore : 2.45
Fsp : 0.062
MCE-18 : 18
NPscore : 1.379
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 : 0.053
H-HT : 0.092
DILI : 0.745
AMES Toxicity : 0.275
Rat Oral Acute Toxicity : 0.251
FDAMDD : 0.583
Skin Sensitization : 0.866
Carcinogencity : 0.124
Eye Corrosion : 0.027
Eye Irritation : 0.951
Respiratory Toxicity : 0.124
Bioconcentration Factor : 1.172
IGC50 : 4.552
LC50FM : 5.52
LC50DM : 6.234
NR-AR : 0.111
NR-AR-LBD: 0.328
NR-AhR : 0.975
NR-Aromatase : 0.648
NR-ER : 0.941
NR-ER-LBD : 0.985
NR-PPAR-gamma : 0.946
SR-ARE : 0.89
SR-ATAD5 : 0.859
SR-HSE : 0.582
SR-MMP : 0.945
SR-p53 : 0.908
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 4
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 7.552
t1/2 : 0.816
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