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Plant Name |
Plant List having: Quercetin-3,3´-Dimethyl Ether | 1 | Nicotiana tabacum |
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Details of : Quercetin-3,3´-Dimethyl Ether
Canonical Smiles : COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC)O
Inchi Key : FMEHGPQTMOPUGM-UHFFFAOYSA-N
IUPAC : 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-methoxychromen-4-one
Pubchem ID : 5316900
Smiles : COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC)ccc1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 330.07
Volume : 317.359
Density : 1.04
nHA : 7
nHD : 3
nRot : 3
nRing : 3
Max Ring : 10
nHet: 7
fChar : 0
nRig : 18
Flexibility : 0.167
Stereo Centers : 0
TPSA : 109.36
logS : -3.73
logP: 2.805
logD7.4 : 2.632
ABSORPTION
Caco-2 Permeability : -4.893
MDCK Permeability : 0.0000120628
Pgp-inhibitor : 0.035
Pgp-substrate : 0.024
HIA : 0.028
F20% : 0.004
F30% : 0.152
DISTRIBUTION
PPB : 0.936408
VD : 0.759
BBB Penetration : 0.007
Fu : 0.105068
METABOLISM
CYP 1A2 inhibitor : 0.961
CYP 1A2 substrate : 0.929
CYP 2C19 inhibitor : 0.338
CYP 2C19 substrate : 0.059
CYP 2C9 inhibitor : 0.683
CYP 2C9 substrate : 0.911
CYP 2D6 inhibitor : 0.624
CYP 2D6 substrate : 0.743
CYP 3A4 inhibitor : 0.626
CYP 3A4 substrate : 0.141
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MEDICINAL CHEMISTRY
QED : 0.677
SAscore : 2.411
Fsp : 0.118
MCE-18 : 19
NPscore : 1.462
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 3
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.028
H-HT : 0.063
DILI : 0.969
AMES Toxicity : 0.613
Rat Oral Acute Toxicity : 0.091
FDAMDD : 0.559
Skin Sensitization : 0.508
Carcinogencity : 0.039
Eye Corrosion : 0.005
Eye Irritation : 0.914
Respiratory Toxicity : 0.192
Bioconcentration Factor : 1.211
IGC50 : 4.299
LC50FM : 5.222
LC50DM : 5.872
NR-AR : 0.02
NR-AR-LBD: 0.148
NR-AhR : 0.958
NR-Aromatase : 0.886
NR-ER : 0.826
NR-ER-LBD : 0.939
NR-PPAR-gamma : 0.947
SR-ARE : 0.829
SR-ATAD5 : 0.773
SR-HSE : 0.417
SR-MMP : 0.942
SR-p53 : 0.913
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 7
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 7.421
t1/2 : 0.908
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