NPs Basic Information
|
Name |
Itaconic acid
|
| Molecular Formula | C5H6O4 | |
| IUPAC Name* |
2-methylidenebutanedioic acid
|
|
| SMILES |
C=C(CC(=O)O)C(=O)O
|
|
| InChI |
InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)
|
|
| InChIKey |
LVHBHZANLOWSRM-UHFFFAOYSA-N
|
|
| Synonyms |
Itaconic acid; 97-65-4; 2-Methylenesuccinic acid; METHYLENESUCCINIC ACID; 2-methylidenebutanedioic acid; Methylenebutanedioic acid; Propylenedicarboxylic acid; Butanedioic acid, methylene-; itaconate; 2-Propene-1,2-dicarboxylic acid; Succinic acid, methylene-; 2-methylenebutanedioic acid; MFCD00004260; butanedioic acid, 2-methylene-; AI3-16901; 25119-64-6; 2-Methylene-Succinic Acid; CHEMBL359159; CHEBI:30838; NSC3357; NSC-3357; Q4516562YH; DSSTox_CID_6608; DSSTox_RID_78161; DSSTox_GSID_26608; CAS-97-65-4; HSDB 5308; methylene-butanedioicaci; NSC 3357; EINECS 202-599-6; Methylenesuccinate; UNII-Q4516562YH; ITN; Methylenebutanedioate; 2-Methylenesuccinate; Methylensuccinic Acid; Propylenedicarboxylate; 2-methylenebutanedioate; Itaconic acid, >=99%; bmse000137; Probes1_000076; Probes2_000247; EC 202-599-6; 2-Methylenesuccinic acid #; ITACONIC ACID [MI]; NCIStruc1_001783; NCIStruc2_000502; 2-methylene-butanedioic acid; NCIOpen2_004822; SCHEMBL21523; ITACONIC ACID [INCI]; 2-Propene-1,2-dicarboxylate; DTXSID2026608; Itaconic acid, analytical standard; Succinic acid, methylene- (8CI); ZINC895261; HY-Y0520; Tox21_201299; Tox21_303071; BBL011584; BDBM50036216; LMFA01170063; s3095; STL163322; AKOS000118895; 2-Hydroxy-3-Naphthoyl-2-Naphthylamine; SB67306; Butanedioic acid,ethylidene-,(E)-(9ci); NCGC00249019-01; NCGC00257141-01; NCGC00258851-01; AS-11816; CS-0015302; FT-0627543; M0223; EN300-18045; C00490; E80791; Q903311; Z57127539; F2191-0234; 2-METHYLENE,1,4-BUTANEDIOIC ACID (ITACONIC ACID); 53EEC7A3-4846-4588-BBC9-CB8846377B96
|
|
| CAS | 97-65-4 | |
| PubChem CID | 811 | |
| ChEMBL ID | CHEMBL359159 |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 130.1 | ALogp: | -0.1 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 74.6 | Aromatic Rings: | 0 |
| Heavy Atoms: | 9 | QED Weighted: | 0.545 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.698 | MDCK Permeability: | 0.00003330 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.006 |
| Human Intestinal Absorption (HIA): | 0.526 | 20% Bioavailability (F20%): | 0.184 |
| 30% Bioavailability (F30%): | 0.976 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.129 | Plasma Protein Binding (PPB): | 33.82% |
| Volume Distribution (VD): | 0.301 | Fu: | 44.59% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.019 | CYP1A2-substrate: | 0.059 |
| CYP2C19-inhibitor: | 0.047 | CYP2C19-substrate: | 0.041 |
| CYP2C9-inhibitor: | 0.274 | CYP2C9-substrate: | 0.108 |
| CYP2D6-inhibitor: | 0.059 | CYP2D6-substrate: | 0.097 |
| CYP3A4-inhibitor: | 0.017 | CYP3A4-substrate: | 0.01 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 1.636 | Half-life (T1/2): | 0.932 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.006 | Human Hepatotoxicity (H-HT): | 0.761 |
| Drug-inuced Liver Injury (DILI): | 0.588 | AMES Toxicity: | 0.025 |
| Rat Oral Acute Toxicity: | 0.382 | Maximum Recommended Daily Dose: | 0.009 |
| Skin Sensitization: | 0.875 | Carcinogencity: | 0.034 |
| Eye Corrosion: | 0.974 | Eye Irritation: | 0.992 |
| Respiratory Toxicity: | 0.042 |
——————————————————————————————————————————
*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 | ||
| ENC000062 |  |
0.400 | D06VNK |  |
0.400 | ||
| ENC000061 |  |
0.346 | D0G4JI |  |
0.346 | ||
| ENC002150 |  |
0.326 | D00ENY |  |
0.343 | ||
| ENC000024 |  |
0.317 | D0RN2W |  |
0.324 | ||
| ENC000795 |  |
0.316 | D0X5SI |  |
0.316 | ||
| ENC001095 |  |
0.313 | D0Z0MG |  |
0.310 | ||
| ENC004920 |  |
0.298 | D0W5BS |  |
0.302 | ||
| ENC000001 |  |
0.294 | D0Y7ZD |  |
0.286 | ||
| ENC002268 |  |
0.288 | D01GYK |  |
0.278 | ||
| ENC000735 |  |
0.286 | D0O4GY |  |
0.278 | ||