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Plant List having: 3,4-methylenedioxy-10-methoxy-7-oxo[2] benzopyrano[4,3-b]benzopyran | 1 | Pongamia pinnata |
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Details of : 3,4-methylenedioxy-10-methoxy-7-oxo[2] benzopyrano[4,3-b]benzopyran
Canonical Smiles : COC1=CC2=C(C=C1)C(=O)C3=C(O2)C4=CC5=C(C=C4CO3)OCO5
Inchi Key : ATUALTMTZGONKR-UHFFFAOYSA-N
IUPAC : 18-methoxy-5,7,12,21-tetraoxapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,15(20),16,18-heptaen-14-one
Pubchem ID : 11515333
Smiles : COc1ccc2c(=O)c3c(oc2c1)-c1cc2c(cc1CO3)OCO2
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 324.06
Volume : 308.752
Density : 1.05
nHA : 6
nHD : 0
nRot : 1
nRing : 5
Max Ring : 21
nHet: 6
fChar : 0
nRig : 26
Flexibility : 0.038
Stereo Centers : 0
TPSA : 67.13
logS : -5.906
logP: 3.596
logD7.4 : 3.096
ABSORPTION
Caco-2 Permeability : -4.841
MDCK Permeability : 0.0000360912
Pgp-inhibitor : 0.982
Pgp-substrate : 0
HIA : 0.002
F20% : 0.001
F30% : 0.005
DISTRIBUTION
PPB : 0.938447
VD : 0.78
BBB Penetration : 0.036
Fu : 0.0559829
METABOLISM
CYP 1A2 inhibitor : 0.939
CYP 1A2 substrate : 0.685
CYP 2C19 inhibitor : 0.951
CYP 2C19 substrate : 0.12
CYP 2C9 inhibitor : 0.782
CYP 2C9 substrate : 0.924
CYP 2D6 inhibitor : 0.684
CYP 2D6 substrate : 0.924
CYP 3A4 inhibitor : 0.924
CYP 3A4 substrate : 0.145
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MEDICINAL CHEMISTRY
QED : 0.685
SAscore : 2.669
Fsp : 0.167
MCE-18 : 54.762
NPscore : 0.906
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.063
H-HT : 0.278
DILI : 0.958
AMES Toxicity : 0.724
Rat Oral Acute Toxicity : 0.123
FDAMDD : 0.645
Skin Sensitization : 0.09
Carcinogencity : 0.916
Eye Corrosion : 0.003
Eye Irritation : 0.263
Respiratory Toxicity : 0.152
Bioconcentration Factor : 2.259
IGC50 : 4.897
LC50FM : 6.916
LC50DM : 6.562
NR-AR : 0.424
NR-AR-LBD: 0.133
NR-AhR : 0.959
NR-Aromatase : 0.669
NR-ER : 0.433
NR-ER-LBD : 0.346
NR-PPAR-gamma : 0.009
SR-ARE : 0.9
SR-ATAD5 : 0.974
SR-HSE : 0.141
SR-MMP : 0.764
SR-p53 : 0.956
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 3
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 9.591
t1/2 : 0.16
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