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Plant Name |
Plant List having: 11,12-Dimethoxydihydrokawain | 1 | Begonia palmata |
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Details of : 11,12-Dimethoxydihydrokawain
Canonical Smiles : COC1=CC(=O)OC(C1)CCC2=CC(=C(C=C2)OC)OC
Inchi Key : HEURTYMJWQPWNN-UHFFFAOYSA-N
IUPAC : 2-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-2,3-dihydropyran-6-one
Pubchem ID : 592220
Smiles : COC1=CC(=O)OC(CCc2ccc(OC)c(OC)c2)C1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 292.13
Volume : 298.948
Density : 0.977
nHA : 5
nHD : 0
nRot : 6
nRing : 2
Max Ring : 6
nHet: 5
fChar : 0
nRig : 13
Flexibility : 0.462
Stereo Centers : 1
TPSA : 53.99
logS : -3.149
logP: 2.753
logD7.4 : 2.959
ABSORPTION
Caco-2 Permeability : -4.494
MDCK Permeability : 0.0000462226
Pgp-inhibitor : 0.989
Pgp-substrate : 0.002
HIA : 0.004
F20% : 0.019
F30% : 0.852
DISTRIBUTION
PPB : 0.928022
VD : 0.477
BBB Penetration : 0.455
Fu : 0.0412175
METABOLISM
CYP 1A2 inhibitor : 0.438
CYP 1A2 substrate : 0.475
CYP 2C19 inhibitor : 0.928
CYP 2C19 substrate : 0.905
CYP 2C9 inhibitor : 0.775
CYP 2C9 substrate : 0.673
CYP 2D6 inhibitor : 0.281
CYP 2D6 substrate : 0.891
CYP 3A4 inhibitor : 0.868
CYP 3A4 substrate : 0.629
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MEDICINAL CHEMISTRY
QED : 0.754
SAscore : 2.873
Fsp : 0.438
MCE-18 : 38.087
NPscore : 1.41
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 3
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.039
H-HT : 0.885
DILI : 0.244
AMES Toxicity : 0.022
Rat Oral Acute Toxicity : 0.011
FDAMDD : 0.931
Skin Sensitization : 0.955
Carcinogencity : 0.314
Eye Corrosion : 0.03
Eye Irritation : 0.413
Respiratory Toxicity : 0.798
Bioconcentration Factor : 1.275
IGC50 : 3.223
LC50FM : 3.546
LC50DM : 5.889
NR-AR : 0.165
NR-AR-LBD: 0.12
NR-AhR : 0.019
NR-Aromatase : 0.291
NR-ER : 0.29
NR-ER-LBD : 0.204
NR-PPAR-gamma : 0.073
SR-ARE : 0.038
SR-ATAD5 : 0.028
SR-HSE : 0.02
SR-MMP : 0.026
SR-p53 : 0.045
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 4
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 9.079
t1/2 : 0.857
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