Canonical Smiles : C1=CC(=C(C=C1C=CC(=O)C2=C(C(=C(C=C2)O)O)O)O)O
Inchi Key : GSBNFGRTUCCBTK-DAFODLJHSA-N
IUPAC : (E)-3-(3,4-dihydroxyphenyl)-1-(2,3,4-trihydroxyphenyl)prop-2-en-1-one
Pubchem ID : 5281294
Smiles : O=C(C=Cc1ccc(O)c(O)c1)c1ccc(O)c(O)c1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 288.06
Volume : 282.533
Density : 1.02
nHA : 6
nHD : 5
nRot : 3
nRing : 2
Max Ring : 6
nHet: 6
fChar : 0
nRig : 14
Flexibility : 0.214
Stereo Centers : 0
TPSA : 118.22
logS : -2.389
logP: 2.149
logD7.4 : 1.026
ABSORPTION
Caco-2 Permeability : -5.375
MDCK Permeability : 0.00000901104
Pgp-inhibitor : 0.004
Pgp-substrate : 0.007
HIA : 0.051
F20% : 0.43
F30% : 0.632
DISTRIBUTION
PPB : 0.990778
VD : 0.429
BBB Penetration : 0.02
Fu : 0.0221942
METABOLISM
CYP 1A2 inhibitor : 0.564
CYP 1A2 substrate : 0.097
CYP 2C19 inhibitor : 0.055
CYP 2C19 substrate : 0.047
CYP 2C9 inhibitor : 0.572
CYP 2C9 substrate : 0.344
CYP 2D6 inhibitor : 0.089
CYP 2D6 substrate : 0.275
CYP 3A4 inhibitor : 0.196
CYP 3A4 substrate : 0.122
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MEDICINAL CHEMISTRY
QED : 0.335
SAscore : 2.392
Fsp : 0
MCE-18 : 14
NPscore : 0.972
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 1
ALARM NMR Rule : 4
BMS Rule : 2
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.04
H-HT : 0.487
DILI : 0.805
AMES Toxicity : 0.829
Rat Oral Acute Toxicity : 0.267
FDAMDD : 0.385
Skin Sensitization : 0.967
Carcinogencity : 0.607
Eye Corrosion : 0.005
Eye Irritation : 0.946
Respiratory Toxicity : 0.205
Bioconcentration Factor : 1.183
IGC50 : 4.732
LC50FM : 5.549
LC50DM : 5.709
NR-AR : 0.092
NR-AR-LBD: 0.737
NR-AhR : 0.972
NR-Aromatase : 0.818
NR-ER : 0.871
NR-ER-LBD : 0.989
NR-PPAR-gamma : 0.953
SR-ARE : 0.93
SR-ATAD5 : 0.477
SR-HSE : 0.981
SR-MMP : 0.988
SR-p53 : 0.945
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 9
Non Biodegradable Rule : 1
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 3
EXCRETION
CL : 16.361
t1/2 : 0.946
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