NPs Basic Information
|
Name |
1-Pentanol
|
| Molecular Formula | C5H12O | |
| IUPAC Name* |
pentan-1-ol
|
|
| SMILES |
CCCCCO
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|
| InChI |
InChI=1S/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3
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|
| InChIKey |
AMQJEAYHLZJPGS-UHFFFAOYSA-N
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|
| Synonyms |
1-Pentanol; Pentan-1-ol; Amyl alcohol; 71-41-0; N-Amyl alcohol; n-Pentanol; Pentanol; Pentyl alcohol; Butylcarbinol; 1-Pentyl alcohol; Amylol; n-Butylcarbinol; N-PENTYL ALCOHOL; Pentanol-1; Pentasol; Alcool amylique; Butyl carbinol; n-Amylalkohol; n-Pentan-1-ol; Primary amyl alcohol; Amylalkohol; Amyl alcohol, normal; Pentanol (VAN); Petan-1-ol; n-Amylalkohol [Czech]; Amyl alcohol (natural); Alcool amylique [French]; FEMA No. 2056; Pentylalkohol; pentyl-alcohol; amyl-alcohol; n-pentyl-alcohol; NSC 5707; 30899-19-5; UN1105; Amyl alcohol, n-; Primary-N-amyl alcohol; MFCD00002977; n-C5H11OH; Pentanols [UN1105] [Flammable liquid]; CHEBI:44884; M9L931X26Y; NSC-5707; N-amylalkohol (czech); Alcool amylique (french); n-butyl carbinol; Pentanols; FEMA Number 2056; HSDB 111; EINECS 200-752-1; amylalcohol; BRN 1730975; pentylalcohol; Pentalcohol; n-pentylalcohol; Valeric alcohol; l-pentanol; UNII-M9L931X26Y; AI3-01293; 1-amyl alcohol; C5 alcohol; Amyl alcohol normal; Amyl alcohol,primary; Amyl alcohol, primary; DSSTox_CID_1741; 1-PENTANOL [MI]; Amyl Alcohol Reagent Grade; EC 200-752-1; AMYL ALCOHOL [FHFI]; DSSTox_RID_76301; DSSTox_GSID_21741; WLN: Q5; 4-01-00-01640 (Beilstein Handbook Reference); MLS002415674; CHEMBL14568; 1-PENTANOL [USP-RS]; 1-AMYL ALCOHOL [FCC]; Amyl alcohol, >=99%, FG; 1-Pentanol, analytical standard; Amyl Alcohol (Fragrance Grade); DTXSID6021741; N-PENTYL ALCOHOL [HSDB]; BDBM22603; NSC5707; 1-Pentanol, p.a., 98.0%; HMS3039G16; ZINC1687154; Tox21_201107; 1-Pentanol, ACS reagent, >=99%; LMFA05000112; MFCD01075169; STL282712; AKOS009031407; 1-Pentanol, ReagentPlus(R), >=99%; CAS-71-41-0; NCGC00091726-01; NCGC00091726-02; NCGC00258659-01; PE9; SMR001370872; 1-Pentanol, SAJ first grade, >=97.0%; 1-Pentanol, SAJ special grade, >=99.0%; FT-0608201; P0055; EN300-19332; Q151733; F0001-1831; 1-Pentanol, puriss. p.a., ACS reagent, >=99.0% (GC); 1-Pentanol, United States Pharmacopeia (USP) Reference Standard; 1-Pentanol, Pharmaceutical Secondary Standard; Certified Reference Material
|
|
| CAS | 71-41-0 | |
| PubChem CID | 6276 | |
| ChEMBL ID | CHEMBL14568 |
*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: | 88.15 | ALogp: | 1.6 |
| HBD: | 1 | HBA: | 1 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 20.2 | Aromatic Rings: | 0 |
| Heavy Atoms: | 6 | QED Weighted: | 0.52 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.143 | MDCK Permeability: | 0.00002830 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.07 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.085 |
| 30% Bioavailability (F30%): | 0.812 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.99 | Plasma Protein Binding (PPB): | 32.03% |
| Volume Distribution (VD): | 0.937 | Fu: | 67.96% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.494 | CYP1A2-substrate: | 0.817 |
| CYP2C19-inhibitor: | 0.048 | CYP2C19-substrate: | 0.488 |
| CYP2C9-inhibitor: | 0.023 | CYP2C9-substrate: | 0.434 |
| CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.134 |
| CYP3A4-inhibitor: | 0.009 | CYP3A4-substrate: | 0.146 |
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ADMET: Excretion
| Clearance (CL): | 8.981 | Half-life (T1/2): | 0.798 |
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ADMET: Toxicity
| hERG Blockers: | 0.032 | Human Hepatotoxicity (H-HT): | 0.025 |
| Drug-inuced Liver Injury (DILI): | 0.038 | AMES Toxicity: | 0.009 |
| Rat Oral Acute Toxicity: | 0.129 | Maximum Recommended Daily Dose: | 0.014 |
| Skin Sensitization: | 0.478 | Carcinogencity: | 0.311 |
| Eye Corrosion: | 0.985 | Eye Irritation: | 0.993 |
| 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 | ||
| ENC000017 |  |
0.706 | D01QLH |  |
0.407 | ||
| ENC000049 |  |
0.640 | D0EP8X |  |
0.308 | ||
| ENC000317 |  |
0.571 | D00AMQ |  |
0.294 | ||
| ENC000256 |  |
0.522 | D03CHT |  |
0.250 | ||
| ENC000315 |  |
0.480 | D0HR8Z |  |
0.244 | ||
| ENC000274 |  |
0.471 | D00AOJ |  |
0.239 | ||
| ENC000255 |  |
0.458 | D0Y3KG |  |
0.235 | ||
| ENC000276 |  |
0.432 | D0AY9Q |  |
0.234 | ||
| ENC000398 |  |
0.429 | D08SJZ |  |
0.231 | ||
| ENC000529 |  |
0.429 | D07ILQ |  |
0.226 | ||