NPs Basic Information
|
Name |
Phospholane
|
| Molecular Formula | C4H9P | |
| IUPAC Name* |
phospholane
|
|
| SMILES |
C1CCPC1
|
|
| InChI |
InChI=1S/C4H9P/c1-2-4-5-3-1/h5H,1-4H2
|
|
| InChIKey |
GWLJTAJEHRYMCA-UHFFFAOYSA-N
|
|
| Synonyms |
Phospholane; Phospholidine; 3466-00-0; Phosphacyclopentane; Phosphole, tetrahydro-; Phosphine, 1,4-butanediyl-; 2BH587UMF9; CHEBI:33133; tetrahydrophosphole; EINECS 222-420-5; 1-Phosphacyclopentane; UNII-2BH587UMF9; DTXSID00188216; Q19868360
|
|
| CAS | 3466-00-0 | |
| PubChem CID | 77013 | |
| 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: | 88.09 | ALogp: | 0.4 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 5 | QED Weighted: | 0.397 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.426 | MDCK Permeability: | 0.00002840 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.91 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.032 |
| 30% Bioavailability (F30%): | 0.309 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.977 | Plasma Protein Binding (PPB): | 39.45% |
| Volume Distribution (VD): | 1.004 | Fu: | 53.45% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.404 | CYP1A2-substrate: | 0.781 |
| CYP2C19-inhibitor: | 0.039 | CYP2C19-substrate: | 0.71 |
| CYP2C9-inhibitor: | 0.014 | CYP2C9-substrate: | 0.875 |
| CYP2D6-inhibitor: | 0.007 | CYP2D6-substrate: | 0.794 |
| CYP3A4-inhibitor: | 0.007 | CYP3A4-substrate: | 0.116 |
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ADMET: Excretion
| Clearance (CL): | 6.267 | Half-life (T1/2): | 0.49 |
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ADMET: Toxicity
| hERG Blockers: | 0.018 | Human Hepatotoxicity (H-HT): | 0.138 |
| Drug-inuced Liver Injury (DILI): | 0.06 | AMES Toxicity: | 0.111 |
| Rat Oral Acute Toxicity: | 0.25 | Maximum Recommended Daily Dose: | 0.418 |
| Skin Sensitization: | 0.715 | Carcinogencity: | 0.762 |
| Eye Corrosion: | 0.955 | Eye Irritation: | 0.982 |
| Respiratory Toxicity: | 0.85 |
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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 | ||
| ENC000183 |  |
0.231 | D03DVJ |  |
0.150 | ||
| ENC000579 |  |
0.231 | D0J0ZS |  |
0.143 | ||
| ENC000251 |  |
0.222 | D0CK3G |  |
0.143 | ||
| ENC000450 |  |
0.207 | D01XLM |  |
0.138 | ||
| ENC000901 |  |
0.176 | D0Y3ME |  |
0.133 | ||
| ENC001318 |  |
0.171 | D04URO |  |
0.122 | ||
| ENC001169 |  |
0.167 | D0N3PE |  |
0.122 | ||
| ENC000492 |  |
0.162 | D0DZ3X |  |
0.121 | ||
| ENC001028 |  |
0.162 | D0Y2CJ |  |
0.118 | ||
| ENC001341 |  |
0.158 | D07GRH |  |
0.118 | ||