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Plant List having: 11,12-Dehydroursolactone-Acetate | 1 | Begonia palmata |
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Details of : 11,12-Dehydroursolactone-Acetate
Canonical Smiles : CC(=O)OCC(=O)C1CCC2C1(CC(=O)C3C2CCC4=CC(=O)CCC34C)C
Inchi Key : DOETVHHSMBAUKN-GHBJZYDUSA-N
IUPAC : [2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3,11-dioxo-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
Pubchem ID : 102006
Smiles : CC(=O)OCC(=O)C1CCC2C3CC=C4CC(=O)CCC4(C)C3C(=O)CC12C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 386.21
Volume : 402.907
Density : 0.959
nHA : 5
nHD : 0
nRot : 4
nRing : 4
Max Ring : 17
nHet: 5
fChar : 0
nRig : 24
Flexibility : 0.167
Stereo Centers : 6
TPSA : 77.51
logS : -3.922
logP: 2.825
logD7.4 : 1.381
ABSORPTION
Caco-2 Permeability : -4.859
MDCK Permeability : 0.0000273263
Pgp-inhibitor : 0.952
Pgp-substrate : 0.002
HIA : 0.035
F20% : 0.527
F30% : 0.346
DISTRIBUTION
PPB : 0.487759
VD : 0.65
BBB Penetration : 0.667
Fu : 0.560143
METABOLISM
CYP 1A2 inhibitor : 0.015
CYP 1A2 substrate : 0.191
CYP 2C19 inhibitor : 0.038
CYP 2C19 substrate : 0.474
CYP 2C9 inhibitor : 0.14
CYP 2C9 substrate : 0.146
CYP 2D6 inhibitor : 0.002
CYP 2D6 substrate : 0.253
CYP 3A4 inhibitor : 0.397
CYP 3A4 substrate : 0.317
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MEDICINAL CHEMISTRY
QED : 0.548
SAscore : 4.421
Fsp : 0.739
MCE-18 : 71.55
NPscore : 2.163
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.007
H-HT : 0.055
DILI : 0.458
AMES Toxicity : 0.051
Rat Oral Acute Toxicity : 0.9
FDAMDD : 0.595
Skin Sensitization : 0.032
Carcinogencity : 0.857
Eye Corrosion : 0.004
Eye Irritation : 0.019
Respiratory Toxicity : 0.794
Bioconcentration Factor : 0.295
IGC50 : 3.633
LC50FM : 4.205
LC50DM : 4.375
NR-AR : 0.032
NR-AR-LBD: 0.611
NR-AhR : 0.052
NR-Aromatase : 0.015
NR-ER : 0.07
NR-ER-LBD : 0.776
NR-PPAR-gamma : 0.751
SR-ARE : 0.159
SR-ATAD5 : 0.751
SR-HSE : 0.235
SR-MMP : 0.689
SR-p53 : 0.766
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 11.508
t1/2 : 0.78
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