NPs Basic Information
|
Name |
Tributylborane
|
| Molecular Formula | C12H27B | |
| IUPAC Name* |
tributylborane
|
|
| SMILES |
B(CCCC)(CCCC)CCCC
|
|
| InChI |
InChI=1S/C12H27B/c1-4-7-10-13(11-8-5-2)12-9-6-3/h4-12H2,1-3H3
|
|
| InChIKey |
CMHHITPYCHHOGT-UHFFFAOYSA-N
|
|
| Synonyms |
Tributylborane; 122-56-5; BORANE, TRIBUTYL-; Tri-n-butylborane; Tributylborine; Tri-n-butyl borane; Tributylboron; Tri-n-butylboron; CCRIS 4133; EINECS 204-554-6; BRN 1738107; tributyl-borane; Tributyl borane; (n-C4H9)3B; DTXSID9059543; BCP18543; MFCD00009423; AKOS015918440; ZINC169743059; DB-041673; FT-0631702; A804918
|
|
| CAS | 122-56-5 | |
| PubChem CID | 31216 | |
| 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: | 182.16 | ALogp: | 4.9 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 9 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 13 | QED Weighted: | 0.426 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.795 | MDCK Permeability: | 0.00005560 |
| Pgp-inhibitor: | 0.118 | Pgp-substrate: | 1 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.895 |
| 30% Bioavailability (F30%): | 0.958 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.81 | Plasma Protein Binding (PPB): | 97.16% |
| Volume Distribution (VD): | 3.61 | Fu: | 2.45% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.508 | CYP1A2-substrate: | 0.361 |
| CYP2C19-inhibitor: | 0.033 | CYP2C19-substrate: | 0.813 |
| CYP2C9-inhibitor: | 0.228 | CYP2C9-substrate: | 0.937 |
| CYP2D6-inhibitor: | 0.002 | CYP2D6-substrate: | 0.093 |
| CYP3A4-inhibitor: | 0.015 | CYP3A4-substrate: | 0.021 |
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ADMET: Excretion
| Clearance (CL): | 6.549 | Half-life (T1/2): | 0.31 |
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ADMET: Toxicity
| hERG Blockers: | 0.004 | Human Hepatotoxicity (H-HT): | 0.035 |
| Drug-inuced Liver Injury (DILI): | 0.115 | AMES Toxicity: | 0.003 |
| Rat Oral Acute Toxicity: | 0.002 | Maximum Recommended Daily Dose: | 0.949 |
| Skin Sensitization: | 0.477 | Carcinogencity: | 0.143 |
| Eye Corrosion: | 0.98 | Eye Irritation: | 0.96 |
| Respiratory Toxicity: | 0.92 |
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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 | ||
| ENC001041 |  |
0.500 | D06ORU |  |
0.256 | ||
| ENC000473 |  |
0.426 | D00MLW |  |
0.250 | ||
| ENC000493 |  |
0.422 | D05ATI |  |
0.239 | ||
| ENC001264 |  |
0.420 | D0AY9Q |  |
0.238 | ||
| ENC000261 |  |
0.419 | D03LGY |  |
0.236 | ||
| ENC001126 |  |
0.408 | D0X4FM |  |
0.233 | ||
| ENC000272 |  |
0.400 | D05QNO |  |
0.217 | ||
| ENC001155 |  |
0.385 | D0Z5SM |  |
0.216 | ||
| ENC001148 |  |
0.380 | D02MLW |  |
0.213 | ||
| ENC000421 |  |
0.377 | D01QLH |  |
0.208 | ||