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Plant List having: 2´,4´ dihydroxy-2,4,6´- trimethoxy-chalcone (Carasin) | 1 | Prunus cerasoides |
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Details of : 2´,4´ dihydroxy-2,4,6´- trimethoxy-chalcone (Carasin)
Canonical Smiles : COC1=CC=CC=C1C=CC(=O)C2=C(C=C(C(=C2O)OC)O)OC
Inchi Key : CRKKMWPCJTZZRE-CMDGGOBGSA-N
IUPAC : (E)-1-(2,4-dihydroxy-3,6-dimethoxyphenyl)-3-(2-methoxyphenyl)prop-2-en-1-one
Pubchem ID : 21636239
Smiles : COc1ccccc1C=CC(=O)c1c(OC)cc(O)c(OC)c1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 330.11
Volume : 334.421
Density : 0.987
nHA : 6
nHD : 2
nRot : 6
nRing : 2
Max Ring : 6
nHet: 6
fChar : 0
nRig : 14
Flexibility : 0.429
Stereo Centers : 0
TPSA : 85.22
logS : -3.959
logP: 2.957
logD7.4 : 2.883
ABSORPTION
Caco-2 Permeability : -4.854
MDCK Permeability : 0.0000189241
Pgp-inhibitor : 0.25
Pgp-substrate : 0.002
HIA : 0.015
F20% : 0.007
F30% : 0.012
DISTRIBUTION
PPB : 0.991789
VD : 0.434
BBB Penetration : 0.044
Fu : 0.0477311
METABOLISM
CYP 1A2 inhibitor : 0.959
CYP 1A2 substrate : 0.947
CYP 2C19 inhibitor : 0.703
CYP 2C19 substrate : 0.722
CYP 2C9 inhibitor : 0.668
CYP 2C9 substrate : 0.909
CYP 2D6 inhibitor : 0.643
CYP 2D6 substrate : 0.904
CYP 3A4 inhibitor : 0.779
CYP 3A4 substrate : 0.471
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MEDICINAL CHEMISTRY
QED : 0.625
SAscore : 2.322
Fsp : 0.167
MCE-18 : 14
NPscore : 0.796
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 4
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.054
H-HT : 0.178
DILI : 0.769
AMES Toxicity : 0.34
Rat Oral Acute Toxicity : 0.822
FDAMDD : 0.381
Skin Sensitization : 0.939
Carcinogencity : 0.717
Eye Corrosion : 0.005
Eye Irritation : 0.938
Respiratory Toxicity : 0.892
Bioconcentration Factor : 1.567
IGC50 : 4.824
LC50FM : 6.399
LC50DM : 6.747
NR-AR : 0.01
NR-AR-LBD: 0.232
NR-AhR : 0.958
NR-Aromatase : 0.85
NR-ER : 0.394
NR-ER-LBD : 0.737
NR-PPAR-gamma : 0.944
SR-ARE : 0.908
SR-ATAD5 : 0.931
SR-HSE : 0.938
SR-MMP : 0.952
SR-p53 : 0.974
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 11
Non Biodegradable Rule : 1
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 2
EXCRETION
CL : 10.344
t1/2 : 0.828
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