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Plant Name |
Plant List having: 3,9- dimethoxypterocarpan | 1 | Butea monosperma |
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Details of : 3,9- dimethoxypterocarpan
Canonical Smiles : COC1=CC2=C(C=C1)C3C(CO2)C4=CC(=C(C=C4O3)OC)O
Inchi Key : KIKDCPYSYOMXEJ-UHFFFAOYSA-N
IUPAC : 3,9-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-8-ol
Pubchem ID : 454891
Smiles : COC1=CC2=C(C=C1)C3C(CO2)C4=CC(=C(C=C4O3)OC)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 300.1
Volume : 296.495
Density : 1.012
nHA : 5
nHD : 1
nRot : 2
nRing : 4
Max Ring : 17
nHet: 5
fChar : 0
nRig : 20
Flexibility : 0.1
Stereo Centers : 2
TPSA : 57.15
logS : -3.832
logP: 2.868
logD7.4 : 3.306
ABSORPTION
Caco-2 Permeability : -4.886
MDCK Permeability : 0.0000301623
Pgp-inhibitor : 0.119
Pgp-substrate : 0.001
HIA : 0.004
F20% : 0.002
F30% : 0.003
DISTRIBUTION
PPB : 0.977837
VD : 0.834
BBB Penetration : 0.044
Fu : 0.0336567
METABOLISM
CYP 1A2 inhibitor : 0.588
CYP 1A2 substrate : 0.953
CYP 2C19 inhibitor : 0.891
CYP 2C19 substrate : 0.888
CYP 2C9 inhibitor : 0.799
CYP 2C9 substrate : 0.9
CYP 2D6 inhibitor : 0.592
CYP 2D6 substrate : 0.93
CYP 3A4 inhibitor : 0.771
CYP 3A4 substrate : 0.858
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MEDICINAL CHEMISTRY
QED : 0.924
SAscore : 3.194
Fsp : 0.294
MCE-18 : 68.727
NPscore : 1.847
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.069
H-HT : 0.19
DILI : 0.606
AMES Toxicity : 0.779
Rat Oral Acute Toxicity : 0.181
FDAMDD : 0.846
Skin Sensitization : 0.728
Carcinogencity : 0.5
Eye Corrosion : 0.003
Eye Irritation : 0.436
Respiratory Toxicity : 0.692
Bioconcentration Factor : 2.399
IGC50 : 4.899
LC50FM : 6.925
LC50DM : 7.068
NR-AR : 0.342
NR-AR-LBD: 0.18
NR-AhR : 0.92
NR-Aromatase : 0.812
NR-ER : 0.268
NR-ER-LBD : 0.694
NR-PPAR-gamma : 0.015
SR-ARE : 0.827
SR-ATAD5 : 0.711
SR-HSE : 0.677
SR-MMP : 0.878
SR-p53 : 0.861
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 6
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 8.393
t1/2 : 0.249
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