NPs Basic Information
|
Name |
Benzyl isobutyrate
|
| Molecular Formula | C11H14O2 | |
| IUPAC Name* |
benzyl 2-methylpropanoate
|
|
| SMILES |
CC(C)C(=O)OCC1=CC=CC=C1
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|
| InChI |
InChI=1S/C11H14O2/c1-9(2)11(12)13-8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
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|
| InChIKey |
UIKJRDSCEYGECG-UHFFFAOYSA-N
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|
| Synonyms |
Benzyl isobutyrate; 103-28-6; Benzyl 2-methylpropanoate; Benzyl isobutanoate; Phenylmethyl 2-methylpropanoate; Propanoic acid, 2-methyl-, phenylmethyl ester; ISOBUTYRIC ACID, BENZYL ESTER; Benzyl 2-methylpropionate; Benzyl 2-methyl propionate; Benzylester kyseliny isomaselne; FEMA No. 2141; Isobutyric Acid Benzyl Ester; P98PE45V9M; NSC-46112; NSC-406201; WLN: 1Y1 & VO1R; Benzyl isobutyrate (natural); EINECS 203-095-9; NSC 406201; Benzylester kyseliny isomaselne [Czech]; BRN 1869299; UNII-P98PE45V9M; AI3-02944; Benzyl iso-butyrate; Benzyl 2-methylpropanoate #; DSSTox_CID_27602; DSSTox_GSID_47602; SCHEMBL112859; BENZYL ISOBUTYRATE [FCC]; CHEMBL3561355; DTXSID6047602; FEMA 2141; UIKJRDSCEYGECG-UHFFFAOYSA-; BENZYL ISOBUTYRATE [FHFI]; CHEBI:173823; NSC46112; ZINC1677783; Tox21_303852; 2-methyl-propionic acid benzyl ester; MFCD00048315; NSC406201; AKOS005207085; Benzyl isobutyrate, >=97%, FCC, FG; 2-methylpropanoic acid phenylmethyl ester; NCGC00357266-01; BS-42196; CAS-103-28-6; CS-0154334; FT-0622771; I0424; D91147; Benzyl isobutyrate, natural (US), >=97%, FG; Q27286406; TERT-BUTYL (1-(2-((CYCLOPROPYLMETHYL)AMINO)-2-OXOETHYL)PYRROLIDIN-3-YL)CARBAMATE
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|
| CAS | 103-28-6 | |
| PubChem CID | 7646 | |
| ChEMBL ID | CHEMBL3561355 |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Species Source
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
|---|---|---|---|---|---|---|---|---|
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
NPs Biological Activity
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
NPs Physi-Chem Properties
| Molecular Weight: | 178.23 | ALogp: | 3.0 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 26.3 | Aromatic Rings: | 1 |
| Heavy Atoms: | 13 | QED Weighted: | 0.664 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.256 | MDCK Permeability: | 0.00004280 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.03 |
| 30% Bioavailability (F30%): | 0.009 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.964 | Plasma Protein Binding (PPB): | 57.92% |
| Volume Distribution (VD): | 2.828 | Fu: | 36.22% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.956 | CYP1A2-substrate: | 0.291 |
| CYP2C19-inhibitor: | 0.842 | CYP2C19-substrate: | 0.53 |
| CYP2C9-inhibitor: | 0.337 | CYP2C9-substrate: | 0.239 |
| CYP2D6-inhibitor: | 0.022 | CYP2D6-substrate: | 0.199 |
| CYP3A4-inhibitor: | 0.02 | CYP3A4-substrate: | 0.448 |
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ADMET: Excretion
| Clearance (CL): | 9.044 | Half-life (T1/2): | 0.796 |
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ADMET: Toxicity
| hERG Blockers: | 0.05 | Human Hepatotoxicity (H-HT): | 0.044 |
| Drug-inuced Liver Injury (DILI): | 0.683 | AMES Toxicity: | 0.065 |
| Rat Oral Acute Toxicity: | 0.044 | Maximum Recommended Daily Dose: | 0.009 |
| Skin Sensitization: | 0.185 | Carcinogencity: | 0.385 |
| Eye Corrosion: | 0.353 | Eye Irritation: | 0.963 |
| Respiratory Toxicity: | 0.046 |
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*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.
Similar Compounds*
Compounds similar to EMNPD with top10 similarity:
| Similar NPs | Similar Drugs | ||||||
|---|---|---|---|---|---|---|---|
| NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
| ENC000308 |  |
0.675 | D0P6UB |  |
0.489 | ||
| ENC000596 |  |
0.628 | D0T3LF |  |
0.488 | ||
| ENC000215 |  |
0.587 | D05BMG |  |
0.488 | ||
| ENC004815 |  |
0.563 | D0R1CR |  |
0.468 | ||
| ENC000637 |  |
0.532 | D0G1VX |  |
0.456 | ||
| ENC000218 |  |
0.524 | D05OIS |  |
0.439 | ||
| ENC000208 |  |
0.523 | D0U0RZ |  |
0.435 | ||
| ENC000216 |  |
0.522 | D0P2GK |  |
0.420 | ||
| ENC000176 |  |
0.500 | D0S2UG |  |
0.415 | ||
| ENC001819 |  |
0.500 | D07ONP |  |
0.412 | ||