NPs Basic Information
|
Name |
1,1,1,5-Tetrachloropentane
|
| Molecular Formula | C5H8Cl4 | |
| IUPAC Name* |
1,1,1,5-tetrachloropentane
|
|
| SMILES |
C(CCCl)CC(Cl)(Cl)Cl
|
|
| InChI |
InChI=1S/C5H8Cl4/c6-4-2-1-3-5(7,8)9/h1-4H2
|
|
| InChIKey |
VZEWJVRACUZHQR-UHFFFAOYSA-N
|
|
| Synonyms |
1,1,1,5-Tetrachloropentane; 2467-10-9; PENTANE, 1,1,1,5-TETRACHLORO-; Pentane,1,1,1,5-tetrachloro-; NSC6702; NSC 6702; BRN 1698833; AI3-22570; 1,1,5-Tetrachloropentane; Pentane,1,1,5-tetrachloro-; 1,1,1,5-tetrachloro-pentane; SCHEMBL6371024; DTXSID0073295; NSC-6702; ZINC1866902; DS-012131; 4-01-00-00311 (Beilstein Handbook Reference)
|
|
| CAS | 2467-10-9 | |
| PubChem CID | 17175 | |
| 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: | 209.9 | ALogp: | 3.7 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 9 | QED Weighted: | 0.476 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.214 | MDCK Permeability: | 0.00060869 |
| Pgp-inhibitor: | 0.007 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.001 |
| 30% Bioavailability (F30%): | 0.003 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.96 | Plasma Protein Binding (PPB): | 88.00% |
| Volume Distribution (VD): | 2.1 | Fu: | 6.26% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.938 | CYP1A2-substrate: | 0.916 |
| CYP2C19-inhibitor: | 0.545 | CYP2C19-substrate: | 0.861 |
| CYP2C9-inhibitor: | 0.156 | CYP2C9-substrate: | 0.712 |
| CYP2D6-inhibitor: | 0.051 | CYP2D6-substrate: | 0.572 |
| CYP3A4-inhibitor: | 0.041 | CYP3A4-substrate: | 0.561 |
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ADMET: Excretion
| Clearance (CL): | 8.259 | Half-life (T1/2): | 0.726 |
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ADMET: Toxicity
| hERG Blockers: | 0.024 | Human Hepatotoxicity (H-HT): | 0.351 |
| Drug-inuced Liver Injury (DILI): | 0.268 | AMES Toxicity: | 0.841 |
| Rat Oral Acute Toxicity: | 0.626 | Maximum Recommended Daily Dose: | 0.193 |
| Skin Sensitization: | 0.252 | Carcinogencity: | 0.892 |
| Eye Corrosion: | 0.104 | Eye Irritation: | 0.894 |
| Respiratory Toxicity: | 0.968 |
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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 | ||
| ENC000133 |  |
0.250 | D0B2DP |  |
0.231 | ||
| ENC000900 |  |
0.225 | D02OAV |  |
0.226 | ||
| ENC001185 |  |
0.224 | D03SSE |  |
0.222 | ||
| ENC000629 |  |
0.188 | D0V8PA |  |
0.167 | ||
| ENC001242 |  |
0.184 | D01QLH |  |
0.154 | ||
| ENC000139 |  |
0.182 | D01OXI |  |
0.151 | ||
| ENC001161 |  |
0.176 | D0CT9C |  |
0.148 | ||
| ENC000905 |  |
0.167 | D02TLO |  |
0.148 | ||
| ENC000255 |  |
0.167 | D0Y1UC |  |
0.148 | ||
| ENC000256 |  |
0.167 | D0FD0H |  |
0.146 | ||