NPs Basic Information
|
Name |
Pentane, 1,1-bis(2-thiazolylamino)-
|
| Molecular Formula | C11H16N4S2 | |
| IUPAC Name* |
1-N,1-N'-bis(1,3-thiazol-2-yl)pentane-1,1-diamine
|
|
| SMILES |
CCCCC(NC1=NC=CS1)NC2=NC=CS2
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|
| InChI |
InChI=1S/C11H16N4S2/c1-2-3-4-9(14-10-12-5-7-16-10)15-11-13-6-8-17-11/h5-9H,2-4H2,1H3,(H,12,14)(H,13,15)
|
|
| InChIKey |
DKMYOFXKPZXEJR-UHFFFAOYSA-N
|
|
| Synonyms |
Pentane, 1,1-bis(2-thiazolylamino)-
|
|
| CAS | NA | |
| PubChem CID | 597966 | |
| 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: | 268.4 | ALogp: | 4.3 |
| HBD: | 2 | HBA: | 6 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 106.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 17 | QED Weighted: | 0.733 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.275 | MDCK Permeability: | 0.00011482 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.993 |
| Human Intestinal Absorption (HIA): | 0.02 | 20% Bioavailability (F20%): | 0.146 |
| 30% Bioavailability (F30%): | 0.972 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.318 | Plasma Protein Binding (PPB): | 26.61% |
| Volume Distribution (VD): | 0.724 | Fu: | 73.05% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.849 | CYP1A2-substrate: | 0.969 |
| CYP2C19-inhibitor: | 0.779 | CYP2C19-substrate: | 0.059 |
| CYP2C9-inhibitor: | 0.029 | CYP2C9-substrate: | 0.287 |
| CYP2D6-inhibitor: | 0.152 | CYP2D6-substrate: | 0.209 |
| CYP3A4-inhibitor: | 0.102 | CYP3A4-substrate: | 0.284 |
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ADMET: Excretion
| Clearance (CL): | 4.769 | Half-life (T1/2): | 0.237 |
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ADMET: Toxicity
| hERG Blockers: | 0.01 | Human Hepatotoxicity (H-HT): | 0.89 |
| Drug-inuced Liver Injury (DILI): | 0.923 | AMES Toxicity: | 0.854 |
| Rat Oral Acute Toxicity: | 0.997 | Maximum Recommended Daily Dose: | 0.189 |
| Skin Sensitization: | 0.953 | Carcinogencity: | 0.657 |
| Eye Corrosion: | 0.949 | Eye Irritation: | 0.996 |
| Respiratory Toxicity: | 0.976 |
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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 | ||
| ENC000648 |  |
0.237 | D0T1LK |  |
0.209 | ||
| ENC000096 |  |
0.211 | D09EGZ |  |
0.204 | ||
| ENC004044 |  |
0.211 | D0OJ4L |  |
0.198 | ||
| ENC000577 |  |
0.210 | D06OIV |  |
0.193 | ||
| ENC001141 |  |
0.200 | D02HXS |  |
0.188 | ||
| ENC005564 |  |
0.197 | D0L7UQ |  |
0.186 | ||
| ENC000650 |  |
0.194 | D06LYG |  |
0.175 | ||
| ENC000544 |  |
0.193 | D08HQK |  |
0.170 | ||
| ENC004036 |  |
0.193 | D0T7US |  |
0.164 | ||
| ENC004035 |  |
0.193 | D02MLW |  |
0.162 | ||