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Plant Name |
Plant List having: 4-Hydroxy-6, 3, 5-Triprenylisoflavonone | 1 | Erythrina variegata |
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Details of : 4-Hydroxy-6, 3, 5-Triprenylisoflavonone
Canonical Smiles : Cc(=Ccc1=Cc2=C(C=C1)Oc(=O)C(C2=O)C3=Cc(=C(C(=C3)Cc=C(C)C)O)Cc=C(C)C)C
Inchi Key : Xvmlcodoinizif-Uhfffaoysa-N
IUPAC : 3-[4-Hydroxy-3,5-Bis(3-Methylbut-2-Enyl)Phenyl]-6-(3-Methylbut-2-Enyl)Chromene-2,4-Dione
Pubchem ID : 129847997
Smiles : CC(C)=CCc1ccc2oc(=O)c(-c3cc(CC=C(C)C)c(O)c(CC=C(C)C)c3)c(O)c2c1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 458.25
Volume : 507.926
Density : 0.902
nHA : 4
nHD : 2
nRot : 7
nRing : 3
Max Ring : 10
nHet: 4
fChar : 0
nRig : 21
Flexibility : 0.333
Stereo Centers : 0
TPSA : 70.67
logS : -4.243
logP: 8.057
logD7.4 : 4.684
ABSORPTION
Caco-2 Permeability : -4.816
MDCK Permeability : 0.000017611
Pgp-inhibitor : 0.997
Pgp-substrate : 0.055
HIA : 0.008
F20% : 0.973
F30% : 0.981
DISTRIBUTION
PPB : 0.872582
VD : 3.084
BBB Penetration : 0.007
Fu : 0.122087
METABOLISM
CYP 1A2 inhibitor : 0.609
CYP 1A2 substrate : 0.165
CYP 2C19 inhibitor : 0.884
CYP 2C19 substrate : 0.068
CYP 2C9 inhibitor : 0.879
CYP 2C9 substrate : 0.925
CYP 2D6 inhibitor : 0.166
CYP 2D6 substrate : 0.543
CYP 3A4 inhibitor : 0.184
CYP 3A4 substrate : 0.095
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MEDICINAL CHEMISTRY
QED : 0.286
SAscore : 3.159
Fsp : 0.3
MCE-18 : 22
NPscore : 0.99
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.033
H-HT : 0.984
DILI : 0.923
AMES Toxicity : 0.007
Rat Oral Acute Toxicity : 0.256
FDAMDD : 0.612
Skin Sensitization : 0.661
Carcinogencity : 0.056
Eye Corrosion : 0.003
Eye Irritation : 0.082
Respiratory Toxicity : 0.126
Bioconcentration Factor : 2.16
IGC50 : 5.366
LC50FM : 6.817
LC50DM : 6.505
NR-AR : 0.016
NR-AR-LBD: 0.127
NR-AhR : 0.604
NR-Aromatase : 0.704
NR-ER : 0.666
NR-ER-LBD : 0.694
NR-PPAR-gamma : 0.973
SR-ARE : 0.888
SR-ATAD5 : 0.067
SR-HSE : 0.878
SR-MMP : 0.967
SR-p53 : 0.971
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 8.762
t1/2 : 0.043
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