NPs Basic Information
|
Name |
Isobutyric acid
|
| Molecular Formula | C4H8O2 | |
| IUPAC Name* |
2-methylpropanoic acid
|
|
| SMILES |
CC(C)C(=O)O
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|
| InChI |
InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)
|
|
| InChIKey |
KQNPFQTWMSNSAP-UHFFFAOYSA-N
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|
| Synonyms |
ISOBUTYRIC ACID; 2-Methylpropanoic acid; 79-31-2; Isobutanoic acid; 2-Methylpropionic acid; Dimethylacetic acid; Isopropylformic acid; Propanoic acid, 2-methyl-; Iso-butyric acid; Isobutyrate; Cenex RP b2; alpha-Methylpropanoic acid; alpha-Methylpropionic acid; Acetic acid, dimethyl-; Isobutanoate; Propionic acid, 2-methyl-; 2-METHYL-PROPIONIC ACID; Isobutyric acid (natural); Tenox IBP-2; 2-Methylpropanoate; Kyselina isomaselna; Kyselina isomaselna [Czech]; iso-C3H7COOH; FEMA No. 2222; Isobuttersaeure; i-Butyric acid; Methylpropanoic acid, 2-; Tenox IBP-2 Grain Pr.; .alpha.-Methylpropanoic acid; methylpropanoic acid; NSC 62780; alpha-isobutyric acid; 2-methyl-propanoic acid; 2,2-dimethylacetic acid; .alpha.-Methylpropionic acid; Dimethylacetate; CHEBI:16135; 8LL210O1U0; i-butyrate; NSC-62780; iso-Butyrate; Isobutyric acid [UN2529] [Flammable liquid]; ALQ; Caswell No. 503AA; HSDB 5228; EINECS 201-195-7; MFCD00002658; UN2529; EPA Pesticide Chemical Code 101502; BRN 0635770; UNII-8LL210O1U0; AI3-24260; a-Methylpropanoate; a-Methylpropionate; 1iup; methylpropionic acid; Isobutyric-d6 Acid; Nat.Isobutyric Acid; 2-Methylpropionsaeure; alpha-Methylpropanoate; alpha-Methylpropionate; Tenox EBP 2; Tenox IBP 2; a-Methylpropanoic acid; a-Methylpropionic acid; Isobutyric acid, 99%; 2-methyl propanoic acid; 2-Propanecarboxylic acid; isopropyl carboxylic acid; DSSTox_CID_1636; ISOPROPYLFORMIC-ACID; bmse000439; EC 201-195-7; DSSTox_RID_76250; DSSTox_GSID_21636; ISOBUTYRIC ACID [MI]; 4-02-00-00843 (Beilstein Handbook Reference); ISOBUTYRIC ACID [FCC]; NATURAL ISOBUTYRIC ACID; WLN: QVY1&1; ISOBUTYRIC ACID [FHFI]; ISOBUTYRIC ACID [INCI]; CHEMBL108778; GTPL1060; DTXSID4021636; 2-Methyl Propionic Acic, Natural; ZINC901420; BCP34521; NSC62780; STR03465; Isobutyric acid, analytical standard; Tox21_201207; LMFA01020071; STL146521; 2-METHYLPROPANOIC ACID [HSDB]; AKOS000118733; Isobutyric acid, >=99%, FCC, FG; DB02531; UN 2529; CAS-79-31-2; NCGC00248957-01; NCGC00258759-01; FT-0625068; I0103; Isobutyric acid, puriss. p.a., >=99.5%; EN300-19272; Isobutyric acid, natural, >=99%, FCC, FG; C02632; Q415062; F2191-0099; Z104473380; Isobutyric acid, certified reference material, TraceCERT(R); 2-Methyl-d3-propionic-3,3,3-d3 acid;[2H6]-2-Methylpropionic acid
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|
| CAS | 79-31-2 | |
| PubChem CID | 6590 | |
| ChEMBL ID | CHEMBL108778 |
*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: | 88.11 | ALogp: | 0.8 |
| HBD: | 1 | HBA: | 2 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 37.3 | Aromatic Rings: | 0 |
| Heavy Atoms: | 6 | QED Weighted: | 0.521 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.894 | MDCK Permeability: | 0.00029257 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.005 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.003 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.961 | Plasma Protein Binding (PPB): | 40.75% |
| Volume Distribution (VD): | 0.394 | Fu: | 65.11% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.025 | CYP1A2-substrate: | 0.239 |
| CYP2C19-inhibitor: | 0.025 | CYP2C19-substrate: | 0.219 |
| CYP2C9-inhibitor: | 0.006 | CYP2C9-substrate: | 0.721 |
| CYP2D6-inhibitor: | 0.025 | CYP2D6-substrate: | 0.145 |
| CYP3A4-inhibitor: | 0.012 | CYP3A4-substrate: | 0.092 |
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ADMET: Excretion
| Clearance (CL): | 3.703 | Half-life (T1/2): | 0.797 |
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ADMET: Toxicity
| hERG Blockers: | 0.009 | Human Hepatotoxicity (H-HT): | 0.072 |
| Drug-inuced Liver Injury (DILI): | 0.636 | AMES Toxicity: | 0.011 |
| Rat Oral Acute Toxicity: | 0.462 | Maximum Recommended Daily Dose: | 0.01 |
| Skin Sensitization: | 0.239 | Carcinogencity: | 0.038 |
| Eye Corrosion: | 0.976 | Eye Irritation: | 0.994 |
| Respiratory Toxicity: | 0.054 |
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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 | ||
| ENC000682 |  |
0.529 | D09PUL |  |
0.529 | ||
| ENC000037 |  |
0.529 | D08QGD |  |
0.500 | ||
| ENC000824 |  |
0.524 | D04CRL |  |
0.400 | ||
| ENC000351 |  |
0.500 | D08HZC |  |
0.360 | ||
| ENC000289 |  |
0.500 | D00ZOF |  |
0.350 | ||
| ENC000010 |  |
0.444 | D00WUF |  |
0.323 | ||
| ENC000445 |  |
0.435 | D02UDJ |  |
0.304 | ||
| ENC000382 |  |
0.429 | D0Y3KG |  |
0.300 | ||
| ENC001215 |  |
0.407 | D0G4JI |  |
0.300 | ||
| ENC000009 |  |
0.400 | D02FLB |  |
0.294 | ||