Canonical Smiles : C1C(OC2=C(C1=O)C(=C(C(=C2)O)O)O)C3=CC=CC=C3
Inchi Key : GPDJGLOROGNHJD-UHFFFAOYSA-N
IUPAC : 5,6,7-trihydroxy-2-phenyl-2,3-dihydrochromen-4-one
Pubchem ID : 9816931
Smiles : O=C1CC(c2ccccc2)Oc2cc(O)c(O)c(O)c21
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 272.07
Volume : 267.823
Density : 1.016
nHA : 5
nHD : 3
nRot : 1
nRing : 3
Max Ring : 10
nHet: 5
fChar : 0
nRig : 18
Flexibility : 0.056
Stereo Centers : 1
TPSA : 86.99
logS : -3.327
logP: 2.538
logD7.4 : 2.127
ABSORPTION
Caco-2 Permeability : -5.27
MDCK Permeability : 0.0000102965
Pgp-inhibitor : 0.084
Pgp-substrate : 0
HIA : 0.031
F20% : 0.742
F30% : 0.992
DISTRIBUTION
PPB : 0.977317
VD : 0.437
BBB Penetration : 0.036
Fu : 0.0239866
METABOLISM
CYP 1A2 inhibitor : 0.667
CYP 1A2 substrate : 0.132
CYP 2C19 inhibitor : 0.362
CYP 2C19 substrate : 0.072
CYP 2C9 inhibitor : 0.812
CYP 2C9 substrate : 0.798
CYP 2D6 inhibitor : 0.666
CYP 2D6 substrate : 0.32
CYP 3A4 inhibitor : 0.31
CYP 3A4 substrate : 0.178
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MEDICINAL CHEMISTRY
QED : 0.694
SAscore : 2.831
Fsp : 0.133
MCE-18 : 55
NPscore : 1.693
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 1
ALARM NMR Rule : 3
BMS Rule : 1
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.024
H-HT : 0.114
DILI : 0.955
AMES Toxicity : 0.229
Rat Oral Acute Toxicity : 0.678
FDAMDD : 0.04
Skin Sensitization : 0.934
Carcinogencity : 0.581
Eye Corrosion : 0.004
Eye Irritation : 0.921
Respiratory Toxicity : 0.337
Bioconcentration Factor : 0.955
IGC50 : 4.317
LC50FM : 5.728
LC50DM : 5.734
NR-AR : 0.003
NR-AR-LBD: 0.268
NR-AhR : 0.937
NR-Aromatase : 0.042
NR-ER : 0.365
NR-ER-LBD : 0.392
NR-PPAR-gamma : 0.969
SR-ARE : 0.897
SR-ATAD5 : 0.462
SR-HSE : 0.838
SR-MMP : 0.924
SR-p53 : 0.784
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 12
Non Biodegradable Rule : 1
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 2
EXCRETION
CL : 14.86
t1/2 : 0.824
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