NPs Basic Information
|
Name |
4-Butyldiphenylmethane
|
| Molecular Formula | C17H20 | |
| IUPAC Name* |
1-benzyl-4-butylbenzene
|
|
| SMILES |
CCCCC1=CC=C(C=C1)CC2=CC=CC=C2
|
|
| InChI |
InChI=1S/C17H20/c1-2-3-7-15-10-12-17(13-11-15)14-16-8-5-4-6-9-16/h4-6,8-13H,2-3,7,14H2,1H3
|
|
| InChIKey |
ARJKSHMGOYNHJT-UHFFFAOYSA-N
|
|
| Synonyms |
4-Butyldiphenylmethane; (4-Butylphenyl)phenylmethane; 62155-44-6; Benzene, 1-butyl-4-(phenylmethyl)-; DTXSID40211214
|
|
| CAS | 62155-44-6 | |
| PubChem CID | 143883 | |
| 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: | 224.34 | ALogp: | 6.3 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 17 | QED Weighted: | 0.664 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.484 | MDCK Permeability: | 0.00001370 |
| Pgp-inhibitor: | 0.884 | Pgp-substrate: | 0.008 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.979 |
| 30% Bioavailability (F30%): | 0.545 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.563 | Plasma Protein Binding (PPB): | 98.19% |
| Volume Distribution (VD): | 0.95 | Fu: | 0.73% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.59 | CYP1A2-substrate: | 0.708 |
| CYP2C19-inhibitor: | 0.889 | CYP2C19-substrate: | 0.142 |
| CYP2C9-inhibitor: | 0.826 | CYP2C9-substrate: | 0.484 |
| CYP2D6-inhibitor: | 0.483 | CYP2D6-substrate: | 0.136 |
| CYP3A4-inhibitor: | 0.568 | CYP3A4-substrate: | 0.8 |
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ADMET: Excretion
| Clearance (CL): | 9.982 | Half-life (T1/2): | 0.231 |
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ADMET: Toxicity
| hERG Blockers: | 0.211 | Human Hepatotoxicity (H-HT): | 0.187 |
| Drug-inuced Liver Injury (DILI): | 0.495 | AMES Toxicity: | 0.033 |
| Rat Oral Acute Toxicity: | 0.014 | Maximum Recommended Daily Dose: | 0.174 |
| Skin Sensitization: | 0.57 | Carcinogencity: | 0.489 |
| Eye Corrosion: | 0.093 | Eye Irritation: | 0.982 |
| Respiratory Toxicity: | 0.045 |
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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 | ||
| ENC000209 |  |
0.547 | D0H6TP |  |
0.424 | ||
| ENC001400 |  |
0.500 | D0KS6W |  |
0.419 | ||
| ENC000217 |  |
0.462 | D0Y7EM |  |
0.412 | ||
| ENC000598 |  |
0.403 | D0P2GK |  |
0.393 | ||
| ENC005617 |  |
0.400 | D0J2KV |  |
0.386 | ||
| ENC000779 |  |
0.400 | D0T5UL |  |
0.378 | ||
| ENC000302 |  |
0.397 | D0X6HD |  |
0.374 | ||
| ENC003593 |  |
0.388 | D06ZPS |  |
0.372 | ||
| ENC000128 |  |
0.382 | D05ZTJ |  |
0.366 | ||
| ENC000597 |  |
0.381 | D0P9AC |  |
0.362 | ||