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Plant Name |
Plant List having: 3′-Formyl-5,7-dihydroxy-4′-methoxyisoflavone | 1 | Ficus hispida |
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Details of : 3′-Formyl-5,7-dihydroxy-4′-methoxyisoflavone
Canonical Smiles : COC1=CC(=C2C(=C1)OC=C(C2=O)C3=CC(=C(C=C3)O)C=O)O
Inchi Key : RISJJWXPVASCJA-UHFFFAOYSA-N
IUPAC : 2-hydroxy-5-(5-hydroxy-7-methoxy-4-oxochromen-3-yl)benzaldehyde
Pubchem ID : 44481782
Smiles : COc1cc(O)c2c(=O)c(-c3ccc(O)c(C=O)c3)coc2c1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 312.06
Volume : 305.932
Density : 1.02
nHA : 6
nHD : 2
nRot : 3
nRing : 3
Max Ring : 10
nHet: 6
fChar : 0
nRig : 19
Flexibility : 0.158
Stereo Centers : 0
TPSA : 96.97
logS : -4.142
logP: 3.425
logD7.4 : 2.613
ABSORPTION
Caco-2 Permeability : -4.804
MDCK Permeability : 0.00000694879
Pgp-inhibitor : 0.002
Pgp-substrate : 0.615
HIA : 0.011
F20% : 0.007
F30% : 0.86
DISTRIBUTION
PPB : 0.955801
VD : 0.513
BBB Penetration : 0.021
Fu : 0.0215825
METABOLISM
CYP 1A2 inhibitor : 0.952
CYP 1A2 substrate : 0.548
CYP 2C19 inhibitor : 0.598
CYP 2C19 substrate : 0.056
CYP 2C9 inhibitor : 0.718
CYP 2C9 substrate : 0.893
CYP 2D6 inhibitor : 0.701
CYP 2D6 substrate : 0.677
CYP 3A4 inhibitor : 0.612
CYP 3A4 substrate : 0.115
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MEDICINAL CHEMISTRY
QED : 0.722
SAscore : 2.519
Fsp : 0.059
MCE-18 : 18
NPscore : 1.19
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 3
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.024
H-HT : 0.067
DILI : 0.332
AMES Toxicity : 0.184
Rat Oral Acute Toxicity : 0.11
FDAMDD : 0.829
Skin Sensitization : 0.655
Carcinogencity : 0.259
Eye Corrosion : 0.121
Eye Irritation : 0.952
Respiratory Toxicity : 0.57
Bioconcentration Factor : 0.761
IGC50 : 4.402
LC50FM : 5.52
LC50DM : 6.117
NR-AR : 0.023
NR-AR-LBD: 0.592
NR-AhR : 0.967
NR-Aromatase : 0.713
NR-ER : 0.871
NR-ER-LBD : 0.903
NR-PPAR-gamma : 0.965
SR-ARE : 0.898
SR-ATAD5 : 0.831
SR-HSE : 0.404
SR-MMP : 0.924
SR-p53 : 0.949
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 3
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 2
EXCRETION
CL : 2.775
t1/2 : 0.654
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