Canonical Smiles : C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O
Inchi Key : IYRMWMYZSQPJKC-UHFFFAOYSA-N
IUPAC : 3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one
Pubchem ID : 5280863
Smiles : C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O
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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 : -3.624
logP: 2.656
logD7.4 : 2.233
ABSORPTION
Caco-2 Permeability : -4.974
MDCK Permeability : 0.00000906797
Pgp-inhibitor : 0.004
Pgp-substrate : 0.011
HIA : 0.008
F20% : 0.856
F30% : 0.993
DISTRIBUTION
PPB : 0.978613
VD : 0.522
BBB Penetration : 0.009
Fu : 0.0441197
METABOLISM
CYP 1A2 inhibitor : 0.972
CYP 1A2 substrate : 0.11
CYP 2C19 inhibitor : 0.181
CYP 2C19 substrate : 0.046
CYP 2C9 inhibitor : 0.653
CYP 2C9 substrate : 0.867
CYP 2D6 inhibitor : 0.722
CYP 2D6 substrate : 0.283
CYP 3A4 inhibitor : 0.697
CYP 3A4 substrate : 0.08
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MEDICINAL CHEMISTRY
QED : 0.546
SAscore : 2.375
Fsp : 0
MCE-18 : 18
NPscore : 1.546
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.07
H-HT : 0.098
DILI : 0.979
AMES Toxicity : 0.672
Rat Oral Acute Toxicity : 0.156
FDAMDD : 0.109
Skin Sensitization : 0.856
Carcinogencity : 0.097
Eye Corrosion : 0.009
Eye Irritation : 0.929
Respiratory Toxicity : 0.09
Bioconcentration Factor : 0.986
IGC50 : 4.386
LC50FM : 5.223
LC50DM : 5.205
NR-AR : 0.008
NR-AR-LBD: 0.371
NR-AhR : 0.967
NR-Aromatase : 0.941
NR-ER : 0.959
NR-ER-LBD : 0.985
NR-PPAR-gamma : 0.963
SR-ARE : 0.873
SR-ATAD5 : 0.612
SR-HSE : 0.557
SR-MMP : 0.968
SR-p53 : 0.921
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 : 6.868
t1/2 : 0.905
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