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Name |
1,2-Benedicarboxylic acid, bis(2-methylpropyl) ester
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Molecular Formula | C16H22O4 | |
IUPAC Name* |
bis(2-methylpropyl)benzene-1,2-dicarboxylate
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SMILES |
CC(C)COC(=O)c1ccccc1C(=O)OCC(C)C
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InChI |
InChI=1S/C16H22O4/c1-11(2)9-19-15(17)13-7-5-6-8-14(13)16(18)20-10-12(3)4/h5-8,11-12H,9-10H2,1-4H3
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InChIKey |
MGWAVDBGNNKXQV-UHFFFAOYSA-N
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Synonyms |
NA
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CAS | NA | |
PubChem CID | NA | |
ChEMBL ID | NA |
Chemical Classification: |
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Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
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Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
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Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
Molecular Weight: | 278.35 | ALogp: | 3.3 |
HBD: | 0 | HBA: | 4 |
Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 52.6 | Aromatic Rings: | 1 |
Heavy Atoms: | 20 | QED Weighted: | 0.736 |
Caco-2 Permeability: | -4.425 | MDCK Permeability: | 0.00003400 |
Pgp-inhibitor: | 0.579 | Pgp-substrate: | 0 |
Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.799 |
30% Bioavailability (F30%): | 0.951 |
Blood-Brain-Barrier Penetration (BBB): | 0.039 | Plasma Protein Binding (PPB): | 91.90% |
Volume Distribution (VD): | 1.326 | Fu: | 3.35% |
CYP1A2-inhibitor: | 0.306 | CYP1A2-substrate: | 0.196 |
CYP2C19-inhibitor: | 0.861 | CYP2C19-substrate: | 0.123 |
CYP2C9-inhibitor: | 0.86 | CYP2C9-substrate: | 0.677 |
CYP2D6-inhibitor: | 0.019 | CYP2D6-substrate: | 0.043 |
CYP3A4-inhibitor: | 0.064 | CYP3A4-substrate: | 0.16 |
Clearance (CL): | 11.028 | Half-life (T1/2): | 0.583 |
hERG Blockers: | 0.03 | Human Hepatotoxicity (H-HT): | 0.008 |
Drug-inuced Liver Injury (DILI): | 0.421 | AMES Toxicity: | 0.009 |
Rat Oral Acute Toxicity: | 0.007 | Maximum Recommended Daily Dose: | 0.005 |
Skin Sensitization: | 0.635 | Carcinogencity: | 0.096 |
Eye Corrosion: | 0.037 | Eye Irritation: | 0.982 |
Respiratory Toxicity: | 0.038 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC000155 | 1.000 | D0S5CU | 0.387 | ||||
ENC004744 | 0.714 | D05KON | 0.347 | ||||
ENC003076 | 0.706 | D0GY5Z | 0.328 | ||||
ENC000586 | 0.703 | D0FN7J | 0.312 | ||||
ENC001802 | 0.600 | D0U9QU | 0.310 | ||||
ENC001801 | 0.592 | D05OFX | 0.300 | ||||
ENC000154 | 0.581 | D0RA5Q | 0.299 | ||||
ENC001027 | 0.543 | D03QJL | 0.299 | ||||
ENC000616 | 0.535 | D0G2MH | 0.292 | ||||
ENC000300 | 0.529 | D0V5ZZ | 0.290 |