Canonical Smiles : C1=Cc2=C(C=C1O)Oc(=C(C2=O)O)C3=Cc(=C(C(=C3)O)O)O
Inchi Key : Soedeyvdcdymmh-Uhfffaoysa-N
IUPAC : 3,7-Dihydroxy-2-(3,4,5-Trihydroxyphenyl)Chromen-4-One
Pubchem ID : 5281692
Smiles : O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)ccc12
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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 : -3.713
logP: 2.021
logD7.4 : 1.253
ABSORPTION
Caco-2 Permeability : -5.325
MDCK Permeability : 0.00000811892
Pgp-inhibitor : 0.005
Pgp-substrate : 0.008
HIA : 0.015
F20% : 0.974
F30% : 0.997
DISTRIBUTION
PPB : 0.946393
VD : 0.559
BBB Penetration : 0.005
Fu : 0.0816013
METABOLISM
CYP 1A2 inhibitor : 0.89
CYP 1A2 substrate : 0.106
CYP 2C19 inhibitor : 0.035
CYP 2C19 substrate : 0.042
CYP 2C9 inhibitor : 0.55
CYP 2C9 substrate : 0.356
CYP 2D6 inhibitor : 0.243
CYP 2D6 substrate : 0.19
CYP 3A4 inhibitor : 0.377
CYP 3A4 substrate : 0.051
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MEDICINAL CHEMISTRY
QED : 0.434
SAscore : 2.558
Fsp : 0
MCE-18 : 19
NPscore : 1.335
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 1
ALARM NMR Rule : 3
BMS Rule : 1
Chelator Rule : 2
TOXICOLOGY
hERG Blockers : 0.098
H-HT : 0.126
DILI : 0.98
AMES Toxicity : 0.627
Rat Oral Acute Toxicity : 0.071
FDAMDD : 0.452
Skin Sensitization : 0.946
Carcinogencity : 0.056
Eye Corrosion : 0.004
Eye Irritation : 0.924
Respiratory Toxicity : 0.084
Bioconcentration Factor : 0.974
IGC50 : 4.213
LC50FM : 5.041
LC50DM : 5.256
NR-AR : 0.013
NR-AR-LBD: 0.26
NR-AhR : 0.956
NR-Aromatase : 0.92
NR-ER : 0.924
NR-ER-LBD : 0.985
NR-PPAR-gamma : 0.961
SR-ARE : 0.843
SR-ATAD5 : 0.495
SR-HSE : 0.882
SR-MMP : 0.976
SR-p53 : 0.915
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 : 7.773
t1/2 : 0.936
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