NPs Basic Information
|
Name |
Tricosanal
|
| Molecular Formula | C23H46O | |
| IUPAC Name* |
tricosanal
|
|
| SMILES |
CCCCCCCCCCCCCCCCCCCCCCC=O
|
|
| InChI |
InChI=1S/C23H46O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24/h23H,2-22H2,1H3
|
|
| InChIKey |
IALIDHPAWNTXOK-UHFFFAOYSA-N
|
|
| Synonyms |
Tricosanal; 72934-02-2; Tricosal; n-Tricosanal; SCHEMBL371426; DTXSID30223225; (5E)-3-Hydrazino-5H-indeno[2,1-E][1,2,4]triazin-5-one hydrazone
|
|
| CAS | 72934-02-2 | |
| PubChem CID | 155761 | |
| ChEMBL ID | NA |
*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: | 338.6 | ALogp: | 10.8 |
| HBD: | 0 | HBA: | 1 |
| Rotatable Bonds: | 21 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 17.1 | Aromatic Rings: | 0 |
| Heavy Atoms: | 24 | QED Weighted: | 0.141 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.14 | MDCK Permeability: | 0.00000666 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.859 |
| 30% Bioavailability (F30%): | 1 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.038 | Plasma Protein Binding (PPB): | 98.47% |
| Volume Distribution (VD): | 4.303 | Fu: | 1.00% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.077 | CYP1A2-substrate: | 0.159 |
| CYP2C19-inhibitor: | 0.199 | CYP2C19-substrate: | 0.051 |
| CYP2C9-inhibitor: | 0.051 | CYP2C9-substrate: | 0.963 |
| CYP2D6-inhibitor: | 0.489 | CYP2D6-substrate: | 0.053 |
| CYP3A4-inhibitor: | 0.193 | CYP3A4-substrate: | 0.022 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 3.884 | Half-life (T1/2): | 0.043 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.557 | Human Hepatotoxicity (H-HT): | 0.007 |
| Drug-inuced Liver Injury (DILI): | 0.283 | AMES Toxicity: | 0.014 |
| Rat Oral Acute Toxicity: | 0.011 | Maximum Recommended Daily Dose: | 0.04 |
| Skin Sensitization: | 0.984 | Carcinogencity: | 0.049 |
| Eye Corrosion: | 0.995 | Eye Irritation: | 0.93 |
| Respiratory Toxicity: | 0.96 |
——————————————————————————————————————————
*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 | ||
| ENC000723 |  |
0.871 | D00AOJ |  |
0.827 | ||
| ENC000755 |  |
0.867 | D07ILQ |  |
0.512 | ||
| ENC000442 |  |
0.827 | D00STJ |  |
0.496 | ||
| ENC000750 |  |
0.827 | D00FGR |  |
0.480 | ||
| ENC000449 |  |
0.827 | D0Z5SM |  |
0.459 | ||
| ENC000591 |  |
0.802 | D0O1PH |  |
0.432 | ||
| ENC000446 |  |
0.795 | D05ATI |  |
0.393 | ||
| ENC000761 |  |
0.787 | D0T9TJ |  |
0.344 | ||
| ENC000432 |  |
0.787 | D0P1RL |  |
0.306 | ||
| ENC000715 |  |
0.787 | D0Z1QC |  |
0.297 | ||