NPs Basic Information
|
Name |
Benzyl butyrate
|
| Molecular Formula | C11H14O2 | |
| IUPAC Name* |
benzyl butanoate
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|
| SMILES |
CCCC(=O)OCC1=CC=CC=C1
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| InChI |
InChI=1S/C11H14O2/c1-2-6-11(12)13-9-10-7-4-3-5-8-10/h3-5,7-8H,2,6,9H2,1H3
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| InChIKey |
VONGZNXBKCOUHB-UHFFFAOYSA-N
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|
| Synonyms |
Benzyl butyrate; 103-37-7; Benzyl butanoate; Butanoic acid, phenylmethyl ester; Benzyl n-butyrate; Phenylmethyl butanoate; Benzyl n-butanoate; Butyric acid, benzyl ester; Phenylmethyl butyrate; Benzylester kyseliny maselne; FEMA No. 2140; Butyric Acid Benzyl Ester; NSC 8073; BENZYLBUTYRATE; Butanoic acid, benzyl ester; n-Butyric acid benzyl ester; 84L0NDE31F; NSC-8073; Benzyl butyrate (natural); BENZYL-N-BUTYRATE; Benzylester kyseliny maselne [Czech]; EINECS 203-105-1; BRN 2047625; UNII-84L0NDE31F; benzyl butanate; AI3-06120; Butyric acid benzyl; DSSTox_CID_27510; DSSTox_RID_82387; WLN: 3VO1R; DSSTox_GSID_47510; SCHEMBL19960; BENZYL BUTYRATE [FCC]; BENZYL BUTYRATE [FHFI]; CHEMBL3183179; DTXSID7047510; FEMA 2140; NSC8073; CHEBI:173824; ZINC388080; Tox21_300891; MFCD00027133; AKOS015915631; Benzyl butyrate, >=98%, FCC, FG; Benzyl butyrate, natural, >=98%, FCC; NCGC00248204-01; NCGC00254795-01; AS-56642; CAS-103-37-7; DB-040444; B0756; CS-0199272; FT-0622814; F71210; 4-(aminomethyl)-tetrahydro-2H-pyran-4-olhydrochloride; Q27269535
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|
| CAS | 103-37-7 | |
| PubChem CID | 7650 | |
| ChEMBL ID | CHEMBL3183179 |
*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: | 2.8 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 26.3 | Aromatic Rings: | 1 |
| Heavy Atoms: | 13 | QED Weighted: | 0.661 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.32 | MDCK Permeability: | 0.00004010 |
| Pgp-inhibitor: | 0.007 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.032 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.687 | Plasma Protein Binding (PPB): | 88.31% |
| Volume Distribution (VD): | 1.031 | Fu: | 12.89% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.98 | CYP1A2-substrate: | 0.31 |
| CYP2C19-inhibitor: | 0.931 | CYP2C19-substrate: | 0.24 |
| CYP2C9-inhibitor: | 0.468 | CYP2C9-substrate: | 0.335 |
| CYP2D6-inhibitor: | 0.025 | CYP2D6-substrate: | 0.154 |
| CYP3A4-inhibitor: | 0.033 | CYP3A4-substrate: | 0.366 |
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ADMET: Excretion
| Clearance (CL): | 13.241 | Half-life (T1/2): | 0.89 |
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ADMET: Toxicity
| hERG Blockers: | 0.132 | Human Hepatotoxicity (H-HT): | 0.052 |
| Drug-inuced Liver Injury (DILI): | 0.523 | AMES Toxicity: | 0.067 |
| Rat Oral Acute Toxicity: | 0.072 | Maximum Recommended Daily Dose: | 0.014 |
| Skin Sensitization: | 0.576 | Carcinogencity: | 0.343 |
| Eye Corrosion: | 0.561 | Eye Irritation: | 0.977 |
| Respiratory Toxicity: | 0.04 |
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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 | ||
| ENC000596 |  |
0.775 | D0P2GK |  |
0.500 | ||
| ENC000308 |  |
0.659 | D00DZN |  |
0.480 | ||
| ENC000597 |  |
0.609 | D0G1VX |  |
0.448 | ||
| ENC000214 |  |
0.587 | D0R1CR |  |
0.429 | ||
| ENC000779 |  |
0.578 | D05OIS |  |
0.429 | ||
| ENC000208 |  |
0.545 | D0T3LF |  |
0.413 | ||
| ENC000216 |  |
0.543 | D05BMG |  |
0.413 | ||
| ENC000598 |  |
0.542 | D0P9AC |  |
0.404 | ||
| ENC000217 |  |
0.537 | D07ONP |  |
0.404 | ||
| ENC000218 |  |
0.512 | D0U0RZ |  |
0.396 | ||