NPs Basic Information
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Name |
Isobutyl benzoate
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| Molecular Formula | C11H14O2 | |
| IUPAC Name* |
2-methylpropyl benzoate
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| SMILES |
CC(C)COC(=O)C1=CC=CC=C1
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| InChI |
InChI=1S/C11H14O2/c1-9(2)8-13-11(12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
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| InChIKey |
KYZHGEFMXZOSJN-UHFFFAOYSA-N
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| Synonyms |
Isobutyl benzoate; 120-50-3; 2-Methylpropyl benzoate; Benzoic acid, isobutyl ester; BENZOIC ACID, 2-METHYLPROPYL ESTER; FEMA No. 2185; Benzoic Acid Isobutyl Ester; KQ6XZ9WJII; CHEBI:87500; 2-Methylpropyl Ester Benzoic Acid; NSC-6580; Benzoic acid-(2-methylpropyl) ester; Isobutyl benzoate (natural); UNII-KQ6XZ9WJII; NSC 6580; EINECS 204-401-3; BRN 2045961; AI3-01267; iso-butyl benzoate; Benzoic acid isobutyl; Isobutyl benzoate, 99%; Benzoic acid, isobutyl ester (6CI,7CI,8CI); DSSTox_CID_27074; DSSTox_RID_82088; Isobutyl benzoate, >=98%; DSSTox_GSID_47074; SCHEMBL298176; (2-methyl-1-propyl) benzoate; Benzoic acid-2methylpropyl ester; CHEMBL2260714; DTXSID6047074; ISOBUTYL BENZOATE [FHFI]; ISOBUTYL BENZOATE [INCI]; FEMA 2185; NSC6580; ZINC406974; BENZOIC ACID ISO-BUTYL ESTER; Tox21_302327; MFCD00048344; AKOS015889452; benzoic acid, 2,2-dimethylethyl ester; BENZOIC ACID 2-METHYLPROPYL ESTER; NCGC00256173-01; AS-61775; CAS-120-50-3; DB-041561; B0072; CS-0187444; FT-0622711; E77891; 4-(N-PROPYLAMINOCARBONYL)PHENYLBORONICACID; J-004354; Q27159676
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| CAS | 120-50-3 | |
| PubChem CID | 61048 | |
| ChEMBL ID | CHEMBL2260714 |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 178.23 | ALogp: | 3.6 |
| 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: | -4.244 | MDCK Permeability: | 0.00003540 |
| Pgp-inhibitor: | 0.005 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.912 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.189 | Plasma Protein Binding (PPB): | 94.51% |
| Volume Distribution (VD): | 1.722 | Fu: | 5.28% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.921 | CYP1A2-substrate: | 0.371 |
| CYP2C19-inhibitor: | 0.792 | CYP2C19-substrate: | 0.204 |
| CYP2C9-inhibitor: | 0.638 | CYP2C9-substrate: | 0.476 |
| CYP2D6-inhibitor: | 0.01 | CYP2D6-substrate: | 0.084 |
| CYP3A4-inhibitor: | 0.019 | CYP3A4-substrate: | 0.211 |
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ADMET: Excretion
| Clearance (CL): | 11.226 | Half-life (T1/2): | 0.845 |
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ADMET: Toxicity
| hERG Blockers: | 0.038 | Human Hepatotoxicity (H-HT): | 0.015 |
| Drug-inuced Liver Injury (DILI): | 0.511 | AMES Toxicity: | 0.007 |
| Rat Oral Acute Toxicity: | 0.019 | Maximum Recommended Daily Dose: | 0.008 |
| Skin Sensitization: | 0.579 | Carcinogencity: | 0.119 |
| Eye Corrosion: | 0.341 | Eye Irritation: | 0.99 |
| Respiratory Toxicity: | 0.169 |
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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:
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