Canonical Smiles : C1=CC(=CC=C1C2=COC3=C(C2=O)C(=C(C(=C3)O)O)O)O
Inchi Key : HDXSEWOOSVMREY-UHFFFAOYSA-N
IUPAC : 5,6,7-trihydroxy-3-(4-hydroxyphenyl)chromen-4-one
Pubchem ID : 6063386
Smiles : O=c1c(-c2ccc(O)cc2)coc2cc(O)c(O)c(O)c12
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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 : -3.326
logP: 1.944
logD7.4 : 1.755
ABSORPTION
Caco-2 Permeability : -5.116
MDCK Permeability : 0.00000631841
Pgp-inhibitor : 0.003
Pgp-substrate : 0.126
HIA : 0.017
F20% : 0.866
F30% : 0.986
DISTRIBUTION
PPB : 0.984153
VD : 0.467
BBB Penetration : 0.008
Fu : 0.0421746
METABOLISM
CYP 1A2 inhibitor : 0.935
CYP 1A2 substrate : 0.11
CYP 2C19 inhibitor : 0.109
CYP 2C19 substrate : 0.047
CYP 2C9 inhibitor : 0.654
CYP 2C9 substrate : 0.654
CYP 2D6 inhibitor : 0.684
CYP 2D6 substrate : 0.272
CYP 3A4 inhibitor : 0.202
CYP 3A4 substrate : 0.071
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MEDICINAL CHEMISTRY
QED : 0.511
SAscore : 2.451
Fsp : 0
MCE-18 : 18
NPscore : 1.444
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 : 0.053
H-HT : 0.132
DILI : 0.903
AMES Toxicity : 0.243
Rat Oral Acute Toxicity : 0.402
FDAMDD : 0.034
Skin Sensitization : 0.947
Carcinogencity : 0.345
Eye Corrosion : 0.011
Eye Irritation : 0.939
Respiratory Toxicity : 0.052
Bioconcentration Factor : 1.058
IGC50 : 4.151
LC50FM : 4.95
LC50DM : 6.02
NR-AR : 0.01
NR-AR-LBD: 0.494
NR-AhR : 0.97
NR-Aromatase : 0.434
NR-ER : 0.951
NR-ER-LBD : 0.989
NR-PPAR-gamma : 0.965
SR-ARE : 0.883
SR-ATAD5 : 0.615
SR-HSE : 0.777
SR-MMP : 0.952
SR-p53 : 0.935
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 7
Non Biodegradable Rule : 1
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 2
EXCRETION
CL : 6.717
t1/2 : 0.921
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