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Plant Name |
Plant List having: 3-methoxy-7-hydroxy-3′,4′- methylenedioxyflavone | 1 | Pongamia pinnata |
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Details of : 3-methoxy-7-hydroxy-3′,4′- methylenedioxyflavone
Canonical Smiles : COC1=C(OC2=CC(=CC=C2C1=O)O)C1=CC2=C(C=C1)OCO2
Inchi Key : ZVVHEMAXIYCVCR-UHFFFAOYSA-N
IUPAC :
Pubchem ID :
Smiles : COc1c(-c2ccc3c(c2)OCO3)oc2cc(O)ccc2c1=O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 312.06
Volume : 300.012
Density : 1.04
nHA : 6
nHD : 1
nRot : 2
nRing : 4
Max Ring : 10
nHet: 6
fChar : 0
nRig : 22
Flexibility : 0.091
Stereo Centers : 0
TPSA : 78.13
logS : -4.219
logP: 3.338
logD7.4 : 3.005
ABSORPTION
Caco-2 Permeability : -4.696
MDCK Permeability : 0.0000280278
Pgp-inhibitor : 0.925
Pgp-substrate : 0
HIA : 0.003
F20% : 0.002
F30% : 0.009
DISTRIBUTION
PPB : 0.960412
VD : 0.657
BBB Penetration : 0.018
Fu : 0.0500676
METABOLISM
CYP 1A2 inhibitor : 0.985
CYP 1A2 substrate : 0.472
CYP 2C19 inhibitor : 0.963
CYP 2C19 substrate : 0.076
CYP 2C9 inhibitor : 0.748
CYP 2C9 substrate : 0.918
CYP 2D6 inhibitor : 0.967
CYP 2D6 substrate : 0.913
CYP 3A4 inhibitor : 0.93
CYP 3A4 substrate : 0.16
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MEDICINAL CHEMISTRY
QED : 0.784
SAscore : 2.288
Fsp : 0.118
MCE-18 : 44.211
NPscore : 0.912
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.03
H-HT : 0.103
DILI : 0.963
AMES Toxicity : 0.449
Rat Oral Acute Toxicity : 0.106
FDAMDD : 0.181
Skin Sensitization : 0.21
Carcinogencity : 0.923
Eye Corrosion : 0.003
Eye Irritation : 0.461
Respiratory Toxicity : 0.249
Bioconcentration Factor : 1.935
IGC50 : 4.626
LC50FM : 5.689
LC50DM : 5.883
NR-AR : 0.442
NR-AR-LBD: 0.333
NR-AhR : 0.956
NR-Aromatase : 0.792
NR-ER : 0.86
NR-ER-LBD : 0.9
NR-PPAR-gamma : 0.019
SR-ARE : 0.911
SR-ATAD5 : 0.93
SR-HSE : 0.19
SR-MMP : 0.922
SR-p53 : 0.923
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 10.923
t1/2 : 0.568
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