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Plant List having: 6,7-Epoxypregn-4-Ene-9,11,18-Triol-3,20-Dione, 11,18-Acetate | 1 | Rhus semialata |
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Details of : 6,7-Epoxypregn-4-Ene-9,11,18-Triol-3,20-Dione, 11,18-Acetate
Canonical Smiles : CC(=O)C1CCC2C1(CC(C3(C2C4C(O4)C5=CC(=O)CCC53C)O)OC(=O)C)COC(=O)C
Inchi Key : MLXJVSRAKDOHOH-UHFFFAOYSA-N
IUPAC : (15-acetyl-12-acetyloxy-11-hydroxy-10-methyl-7-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-14-yl)methyl acetate
Pubchem ID : 539836
Smiles : CC(=O)OCC12CC(OC(C)=O)C3(O)C(C4OC4=C4CC(=O)CCC43C)C1CCC2C(C)=O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 460.21
Volume : 455.313
Density : 1.011
nHA : 8
nHD : 1
nRot : 6
nRing : 5
Max Ring : 18
nHet: 8
fChar : 0
nRig : 26
Flexibility : 0.231
Stereo Centers : 8
TPSA : 119.5
logS : -3.551
logP: 1.464
logD7.4 : 0.964
ABSORPTION
Caco-2 Permeability : -5.181
MDCK Permeability : 0.0000194101
Pgp-inhibitor : 0.715
Pgp-substrate : 0.516
HIA : 0.054
F20% : 0.011
F30% : 0.908
DISTRIBUTION
PPB : 0.54666
VD : 0.669
BBB Penetration : 0.969
Fu : 0.597443
METABOLISM
CYP 1A2 inhibitor : 0.007
CYP 1A2 substrate : 0.091
CYP 2C19 inhibitor : 0.02
CYP 2C19 substrate : 0.477
CYP 2C9 inhibitor : 0.014
CYP 2C9 substrate : 0.059
CYP 2D6 inhibitor : 0.003
CYP 2D6 substrate : 0.059
CYP 3A4 inhibitor : 0.413
CYP 3A4 substrate : 0.456
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MEDICINAL CHEMISTRY
QED : 0.501
SAscore : 5.289
Fsp : 0.76
MCE-18 : 92.273
NPscore : 2.296
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.003
H-HT : 0.151
DILI : 0.673
AMES Toxicity : 0.017
Rat Oral Acute Toxicity : 0.85
FDAMDD : 0.427
Skin Sensitization : 0.019
Carcinogencity : 0.099
Eye Corrosion : 0.003
Eye Irritation : 0.028
Respiratory Toxicity : 0.481
Bioconcentration Factor : 0.341
IGC50 : 4.26
LC50FM : 4.84
LC50DM : 4.319
NR-AR : 0.637
NR-AR-LBD: 0.704
NR-AhR : 0.026
NR-Aromatase : 0.064
NR-ER : 0.081
NR-ER-LBD : 0.739
NR-PPAR-gamma : 0.749
SR-ARE : 0.137
SR-ATAD5 : 0.938
SR-HSE : 0.502
SR-MMP : 0.902
SR-p53 : 0.95
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 3
SureChEMBL Rule : 2
FAF-Drugs4 Rule : 2
EXCRETION
CL : 2.054
t1/2 : 0.434
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