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Plant List having: 1-Acetoxy-2-Hydroxy-4-Oxoheneicosa-12,15-Diene | 1 | Begonia palmata |
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Details of : 1-Acetoxy-2-Hydroxy-4-Oxoheneicosa-12,15-Diene
Canonical Smiles : CCCCCC=CCC=CCCCCCCCC(=O)CC(COC(=O)C)O
Inchi Key : IBDVBNUJEGRVQN-UHFFFAOYSA-N
IUPAC : (2-hydroxy-4-oxohenicosa-12,15-dienyl) acetate
Pubchem ID : 3017191
Smiles : CCCCCC=CCC=CCCCCCCCC(=O)CC(O)COC(C)=O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 380.29
Volume : 430.979
Density : 0.882
nHA : 4
nHD : 1
nRot : 19
nRing : 0
Max Ring : 0
nHet: 4
fChar : 0
nRig : 4
Flexibility : 4.75
Stereo Centers : 1
TPSA : 63.6
logS : -4.841
logP: 5.992
logD7.4 : 4.387
ABSORPTION
Caco-2 Permeability : -4.638
MDCK Permeability : 0.0000259524
Pgp-inhibitor : 0.028
Pgp-substrate : 0.248
HIA : 0.026
F20% : 0.136
F30% : 0.794
DISTRIBUTION
PPB : 0.97042
VD : 0.944
BBB Penetration : 0.836
Fu : 0.029217
METABOLISM
CYP 1A2 inhibitor : 0.379
CYP 1A2 substrate : 0.147
CYP 2C19 inhibitor : 0.27
CYP 2C19 substrate : 0.058
CYP 2C9 inhibitor : 0.493
CYP 2C9 substrate : 0.905
CYP 2D6 inhibitor : 0.015
CYP 2D6 substrate : 0.069
CYP 3A4 inhibitor : 0.694
CYP 3A4 substrate : 0.067
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MEDICINAL CHEMISTRY
QED : 0.189
SAscore : 3.12
Fsp : 0.739
MCE-18 : 3
NPscore : 1.637
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.03
H-HT : 0.041
DILI : 0.026
AMES Toxicity : 0.585
Rat Oral Acute Toxicity : 0.003
FDAMDD : 0.031
Skin Sensitization : 0.953
Carcinogencity : 0.45
Eye Corrosion : 0.038
Eye Irritation : 0.35
Respiratory Toxicity : 0.56
Bioconcentration Factor : 0.628
IGC50 : 4.844
LC50FM : 4.761
LC50DM : 4.369
NR-AR : 0.401
NR-AR-LBD: 0.004
NR-AhR : 0.013
NR-Aromatase : 0.459
NR-ER : 0.075
NR-ER-LBD : 0.005
NR-PPAR-gamma : 0.967
SR-ARE : 0.192
SR-ATAD5 : 0.004
SR-HSE : 0.83
SR-MMP : 0.505
SR-p53 : 0.529
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 7.572
t1/2 : 0.654
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