NPs Basic Information
|
Name |
Allantoate
|
| Molecular Formula | C4H7N4O4- | |
| IUPAC Name* |
2,2-bis(carbamoylamino)acetate
|
|
| SMILES |
C(C(=O)[O-])(NC(=O)N)NC(=O)N
|
|
| InChI |
InChI=1S/C4H8N4O4/c5-3(11)7-1(2(9)10)8-4(6)12/h1H,(H,9,10)(H3,5,7,11)(H3,6,8,12)/p-1
|
|
| InChIKey |
NUCLJNSWZCHRKL-UHFFFAOYSA-M
|
|
| Synonyms |
allantoate; DIUREIDO-ACETATE; diureidoacetate; bis(carbamoylamino)acetate; bis[(aminocarbonyl)amino]acetate; CHEBI:17536; DB04380; Q27095181
|
|
| CAS | NA | |
| PubChem CID | 5287444 | |
| ChEMBL ID | NA |
*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: | 175.12 | ALogp: | -1.9 |
| HBD: | 4 | HBA: | 4 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 150.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 12 | QED Weighted: | 0.331 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -6.561 | MDCK Permeability: | 0.00127702 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.181 |
| Human Intestinal Absorption (HIA): | 0.013 | 20% Bioavailability (F20%): | 0.404 |
| 30% Bioavailability (F30%): | 0.06 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.74 | Plasma Protein Binding (PPB): | 7.99% |
| Volume Distribution (VD): | 0.349 | Fu: | 79.68% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.003 | CYP1A2-substrate: | 0.05 |
| CYP2C19-inhibitor: | 0.048 | CYP2C19-substrate: | 0.04 |
| CYP2C9-inhibitor: | 0.143 | CYP2C9-substrate: | 0.22 |
| CYP2D6-inhibitor: | 0.02 | CYP2D6-substrate: | 0.136 |
| CYP3A4-inhibitor: | 0.003 | CYP3A4-substrate: | 0.001 |
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ADMET: Excretion
| Clearance (CL): | 2.099 | Half-life (T1/2): | 0.501 |
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ADMET: Toxicity
| hERG Blockers: | 0.002 | Human Hepatotoxicity (H-HT): | 0.048 |
| Drug-inuced Liver Injury (DILI): | 0.846 | AMES Toxicity: | 0.024 |
| Rat Oral Acute Toxicity: | 0.001 | Maximum Recommended Daily Dose: | 0.003 |
| Skin Sensitization: | 0.505 | Carcinogencity: | 0.007 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.135 |
| Respiratory Toxicity: | 0.006 |
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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 | ||
| ENC001760 |  |
0.333 | D0Z0MG |  |
0.340 | ||
| ENC002789 |  |
0.242 | D07WXE |  |
0.283 | ||
| ENC000067 |  |
0.226 | D0H1LO |  |
0.244 | ||
| ENC001514 |  |
0.215 | D0RN2W |  |
0.239 | ||
| ENC004974 |  |
0.212 | D02XBW |  |
0.226 | ||
| ENC002634 |  |
0.204 | D01JIA |  |
0.222 | ||
| ENC002070 |  |
0.196 | D01EKQ |  |
0.212 | ||
| ENC001900 |  |
0.191 | D04CJL |  |
0.212 | ||
| ENC001759 |  |
0.188 | D0QC5D |  |
0.212 | ||
| ENC002451 |  |
0.182 | D01BQK |  |
0.206 | ||