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Plant Name |
Plant List having: 1,2 Benzenedicarboxylic acid bis(2-methylpropyl) ester | 1 | Leucas aspera |
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Details of : 1,2 Benzenedicarboxylic acid bis(2-methylpropyl) ester
Canonical Smiles : CC(C)COC(=O)C1=CC=CC=C1C(=O)OCC(C)C
Inchi Key : MGWAVDBGNNKXQV-UHFFFAOYSA-N
IUPAC : bis(2-methylpropyl) benzene-1,2-dicarboxylate
Pubchem ID : 6782
Smiles : CC(C)COC(=O)C1=CC=CC=C1C(=O)OCC(C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 278.15
Volume : 298.714
Density : 0.931
nHA : 4
nHD : 0
nRot : 8
nRing : 1
Max Ring : 6
nHet: 4
fChar : 0
nRig : 8
Flexibility : 1
Stereo Centers : 0
TPSA : 52.6
logS : -4.465
logP: 4.066
logD7.4 : 4.55
ABSORPTION
Caco-2 Permeability : -4.425
MDCK Permeability : 0.000034
Pgp-inhibitor : 0.579
Pgp-substrate : 0
HIA : 0.005
F20% : 0.799
F30% : 0.951
DISTRIBUTION
PPB : 0.918957
VD : 1.326
BBB Penetration : 0.039
Fu : 0.0335172
METABOLISM
CYP 1A2 inhibitor : 0.306
CYP 1A2 substrate : 0.196
CYP 2C19 inhibitor : 0.861
CYP 2C19 substrate : 0.123
CYP 2C9 inhibitor : 0.86
CYP 2C9 substrate : 0.677
CYP 2D6 inhibitor : 0.019
CYP 2D6 substrate : 0.043
CYP 3A4 inhibitor : 0.064
CYP 3A4 substrate : 0.16
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MEDICINAL CHEMISTRY
QED : 0.749
SAscore : 1.908
Fsp : 0.5
MCE-18 : 9
NPscore : -0.276
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.03
H-HT : 0.008
DILI : 0.421
AMES Toxicity : 0.009
Rat Oral Acute Toxicity : 0.007
FDAMDD : 0.005
Skin Sensitization : 0.635
Carcinogencity : 0.096
Eye Corrosion : 0.037
Eye Irritation : 0.982
Respiratory Toxicity : 0.038
Bioconcentration Factor : 0.785
IGC50 : 4.425
LC50FM : 4.899
LC50DM : 4.463
NR-AR : 0.052
NR-AR-LBD: 0.003
NR-AhR : 0.096
NR-Aromatase : 0.011
NR-ER : 0.536
NR-ER-LBD : 0.729
NR-PPAR-gamma : 0.002
SR-ARE : 0.012
SR-ATAD5 : 0.006
SR-HSE : 0.318
SR-MMP : 0.034
SR-p53 : 0.005
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 11.028
t1/2 : 0.583
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