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Plant List having: Neosakuranin (2,4´-Dihydroxy-4-Methoxy-6-Glucosidoxy Chalcone) | 1 | Prunus cerasoides |
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Details of : Neosakuranin (2,4´-Dihydroxy-4-Methoxy-6-Glucosidoxy Chalcone)
Canonical Smiles : COC1=CC(=C(C(=C1)OC2C(C(C(C(O2)CO)O)O)O)C(=O)C=CC3=CC=C(C=C3)O)O
Inchi Key : MNYVBVCMMNPLJI-QPJJXVBHSA-N
IUPAC : (E)-1-[2-hydroxy-4-methoxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
Pubchem ID : 14524443
Smiles : COc1cc(O)c(C(=O)C=Cc2ccc(O)cc2)c(OC2OC(CO)C(O)C(O)C2O)c1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 448.14
Volume : 430.209
Density : 1.042
nHA : 10
nHD : 6
nRot : 7
nRing : 3
Max Ring : 6
nHet: 10
fChar : 0
nRig : 20
Flexibility : 0.35
Stereo Centers : 5
TPSA : 166.14
logS : -2.917
logP: 0.945
logD7.4 : 1.479
ABSORPTION
Caco-2 Permeability : -6.171
MDCK Permeability : 0.00000891351
Pgp-inhibitor : 0.001
Pgp-substrate : 0.598
HIA : 0.791
F20% : 0.206
F30% : 0.996
DISTRIBUTION
PPB : 0.952172
VD : 0.784
BBB Penetration : 0.484
Fu : 0.0319255
METABOLISM
CYP 1A2 inhibitor : 0.119
CYP 1A2 substrate : 0.06
CYP 2C19 inhibitor : 0.028
CYP 2C19 substrate : 0.098
CYP 2C9 inhibitor : 0.007
CYP 2C9 substrate : 0.69
CYP 2D6 inhibitor : 0.107
CYP 2D6 substrate : 0.465
CYP 3A4 inhibitor : 0.086
CYP 3A4 substrate : 0.076
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MEDICINAL CHEMISTRY
QED : 0.254
SAscore : 3.793
Fsp : 0.318
MCE-18 : 70.241
NPscore : 1.59
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 3
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.057
H-HT : 0.12
DILI : 0.811
AMES Toxicity : 0.749
Rat Oral Acute Toxicity : 0.236
FDAMDD : 0.045
Skin Sensitization : 0.396
Carcinogencity : 0.675
Eye Corrosion : 0.003
Eye Irritation : 0.024
Respiratory Toxicity : 0.144
Bioconcentration Factor : 0.945
IGC50 : 5.086
LC50FM : 6.272
LC50DM : 5.81
NR-AR : 0.015
NR-AR-LBD: 0.594
NR-AhR : 0.882
NR-Aromatase : 0.82
NR-ER : 0.209
NR-ER-LBD : 0.033
NR-PPAR-gamma : 0.76
SR-ARE : 0.589
SR-ATAD5 : 0.737
SR-HSE : 0.852
SR-MMP : 0.906
SR-p53 : 0.93
Acute/Aquatic Toxicity Rule : 4
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 4
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 9.349
t1/2 : 0.574
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