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Plant Name |
Plant List having: 7-hydroxy-5, 2´, 4´- trimethoxy flavanone (Carasinone) | 1 | Prunus cerasoides |
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Details of : 7-hydroxy-5, 2´, 4´- trimethoxy flavanone (Carasinone)
Canonical Smiles : COC1=CC(=C(C=C1C2=COC3=C(C2=O)C=CC(=C3)O)OC)OC
Inchi Key : IXZYJZHCXHSCDY-UHFFFAOYSA-N
IUPAC : 7-hydroxy-3-(2,4,5-trimethoxyphenyl)chromen-4-one
Pubchem ID : 15337591
Smiles : COc1cc(OC)c(-c2coc3cc(O)ccc3c2=O)cc1OC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 328.09
Volume : 325.865
Density : 1.007
nHA : 6
nHD : 1
nRot : 4
nRing : 3
Max Ring : 10
nHet: 6
fChar : 0
nRig : 18
Flexibility : 0.222
Stereo Centers : 0
TPSA : 78.13
logS : -3.779
logP: 2.763
logD7.4 : 2.699
ABSORPTION
Caco-2 Permeability : -4.715
MDCK Permeability : 0.0000394103
Pgp-inhibitor : 0.009
Pgp-substrate : 0.975
HIA : 0.007
F20% : 0.004
F30% : 0.047
DISTRIBUTION
PPB : 0.839389
VD : 0.545
BBB Penetration : 0.063
Fu : 0.115182
METABOLISM
CYP 1A2 inhibitor : 0.732
CYP 1A2 substrate : 0.962
CYP 2C19 inhibitor : 0.81
CYP 2C19 substrate : 0.275
CYP 2C9 inhibitor : 0.448
CYP 2C9 substrate : 0.912
CYP 2D6 inhibitor : 0.699
CYP 2D6 substrate : 0.928
CYP 3A4 inhibitor : 0.853
CYP 3A4 substrate : 0.381
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MEDICINAL CHEMISTRY
QED : 0.792
SAscore : 2.207
Fsp : 0.167
MCE-18 : 18
NPscore : 0.833
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.053
H-HT : 0.191
DILI : 0.843
AMES Toxicity : 0.044
Rat Oral Acute Toxicity : 0.163
FDAMDD : 0.388
Skin Sensitization : 0.526
Carcinogencity : 0.086
Eye Corrosion : 0.004
Eye Irritation : 0.364
Respiratory Toxicity : 0.373
Bioconcentration Factor : 2.259
IGC50 : 4.546
LC50FM : 5.918
LC50DM : 6.846
NR-AR : 0.304
NR-AR-LBD: 0.086
NR-AhR : 0.949
NR-Aromatase : 0.8
NR-ER : 0.836
NR-ER-LBD : 0.908
NR-PPAR-gamma : 0.016
SR-ARE : 0.908
SR-ATAD5 : 0.888
SR-HSE : 0.259
SR-MMP : 0.905
SR-p53 : 0.891
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 3
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 8.297
t1/2 : 0.835
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