Canonical Smiles : C1=Cc(=Cc=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)O)O)O
Inchi Key : Zdotzedngnpoew-Uhfffaoysa-N
IUPAC : 3,5,7,8-Tetrahydroxy-2-(4-Hydroxyphenyl)Chromen-4-One
Pubchem ID : 5280544
Smiles : O=c1c(O)c(-c2ccc(O)cc2)oc2c(O)c(O)cc(O)c12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 302.04
Volume : 282.767
Density : 1.068
nHA : 7
nHD : 5
nRot : 1
nRing : 3
Max Ring : 10
nHet: 7
fChar : 0
nRig : 18
Flexibility : 0.056
Stereo Centers : 0
TPSA : 131.36
logS : -3.637
logP: 2.132
logD7.4 : 1.448
ABSORPTION
Caco-2 Permeability : -5.283
MDCK Permeability : 0.00000793176
Pgp-inhibitor : 0.005
Pgp-substrate : 0.001
HIA : 0.012
F20% : 0.184
F30% : 0.983
DISTRIBUTION
PPB : 0.975089
VD : 0.556
BBB Penetration : 0.005
Fu : 0.0747611
METABOLISM
CYP 1A2 inhibitor : 0.926
CYP 1A2 substrate : 0.097
CYP 2C19 inhibitor : 0.047
CYP 2C19 substrate : 0.043
CYP 2C9 inhibitor : 0.621
CYP 2C9 substrate : 0.495
CYP 2D6 inhibitor : 0.287
CYP 2D6 substrate : 0.171
CYP 3A4 inhibitor : 0.17
CYP 3A4 substrate : 0.047
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MEDICINAL CHEMISTRY
QED : 0.343
SAscore : 2.566
Fsp : 0
MCE-18 : 19
NPscore : 1.681
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 1
ALARM NMR Rule : 4
BMS Rule : 1
Chelator Rule : 2
TOXICOLOGY
hERG Blockers : 0.077
H-HT : 0.128
DILI : 0.989
AMES Toxicity : 0.806
Rat Oral Acute Toxicity : 0.092
FDAMDD : 0.031
Skin Sensitization : 0.91
Carcinogencity : 0.12
Eye Corrosion : 0.005
Eye Irritation : 0.915
Respiratory Toxicity : 0.054
Bioconcentration Factor : 0.983
IGC50 : 3.997
LC50FM : 5.066
LC50DM : 5.146
NR-AR : 0.007
NR-AR-LBD: 0.227
NR-AhR : 0.955
NR-Aromatase : 0.952
NR-ER : 0.887
NR-ER-LBD : 0.944
NR-PPAR-gamma : 0.957
SR-ARE : 0.783
SR-ATAD5 : 0.368
SR-HSE : 0.169
SR-MMP : 0.942
SR-p53 : 0.88
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 10
Non Biodegradable Rule : 1
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 3
EXCRETION
CL : 7.183
t1/2 : 0.934
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