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Plant Name |
Plant List having: 2´-hydroxy 2, 4, 4´, 6’- tetramethoxy chalcone (Carasidin) | 1 | Prunus cerasoides |
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Details of : 2´-hydroxy 2, 4, 4´, 6’- tetramethoxy chalcone (Carasidin)
Canonical Smiles : OC1=C(C(C=CC2=C(C=C(C=C2)OC)OC)=O)C(=CC(=C1)OC)OC
Inchi Key : IAUDUEQNUVKNBT-UHFFFAOYSA-N
IUPAC :
Pubchem ID :
Smiles : COc1ccc(C=CC(=O)c2c(O)cc(OC)cc2OC)c(OC)c1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 344.13
Volume : 351.717
Density : 0.978
nHA : 6
nHD : 1
nRot : 7
nRing : 2
Max Ring : 6
nHet: 6
fChar : 0
nRig : 14
Flexibility : 0.5
Stereo Centers : 0
TPSA : 74.22
logS : -4.978
logP: 3.55
logD7.4 : 3.447
ABSORPTION
Caco-2 Permeability : -4.914
MDCK Permeability : 0.0000347456
Pgp-inhibitor : 0.679
Pgp-substrate : 0.002
HIA : 0.017
F20% : 0.013
F30% : 0.296
DISTRIBUTION
PPB : 0.94192
VD : 0.636
BBB Penetration : 0.052
Fu : 0.0686774
METABOLISM
CYP 1A2 inhibitor : 0.945
CYP 1A2 substrate : 0.959
CYP 2C19 inhibitor : 0.849
CYP 2C19 substrate : 0.873
CYP 2C9 inhibitor : 0.551
CYP 2C9 substrate : 0.936
CYP 2D6 inhibitor : 0.601
CYP 2D6 substrate : 0.952
CYP 3A4 inhibitor : 0.91
CYP 3A4 substrate : 0.529
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MEDICINAL CHEMISTRY
QED : 0.613
SAscore : 2.197
Fsp : 0.211
MCE-18 : 14
NPscore : 0.45
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 3
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.145
H-HT : 0.231
DILI : 0.898
AMES Toxicity : 0.596
Rat Oral Acute Toxicity : 0.641
FDAMDD : 0.546
Skin Sensitization : 0.923
Carcinogencity : 0.402
Eye Corrosion : 0.007
Eye Irritation : 0.944
Respiratory Toxicity : 0.868
Bioconcentration Factor : 1.618
IGC50 : 5.3
LC50FM : 6.762
LC50DM : 7.008
NR-AR : 0.018
NR-AR-LBD: 0.236
NR-AhR : 0.964
NR-Aromatase : 0.817
NR-ER : 0.331
NR-ER-LBD : 0.712
NR-PPAR-gamma : 0.801
SR-ARE : 0.919
SR-ATAD5 : 0.911
SR-HSE : 0.814
SR-MMP : 0.933
SR-p53 : 0.968
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 3
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 10.74
t1/2 : 0.513
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