NPs Basic Information
|
Name |
1-Undecanol
|
| Molecular Formula | C11H24O | |
| IUPAC Name* |
undecan-1-ol
|
|
| SMILES |
CCCCCCCCCCCO
|
|
| InChI |
InChI=1S/C11H24O/c1-2-3-4-5-6-7-8-9-10-11-12/h12H,2-11H2,1H3
|
|
| InChIKey |
KJIOQYGWTQBHNH-UHFFFAOYSA-N
|
|
| Synonyms |
1-UNDECANOL; Undecan-1-ol; Undecyl alcohol; 112-42-5; Undecanol; n-Undecanol; n-Undecyl alcohol; 1-Hendecanol; Hendecanoic alcohol; Hendecyl alcohol; Alcohol C-11; n-Hendecylenic alcohol; Tip-Nip; 1-Undecyl alcohol; n-Undecan-1-ol; Decyl carbinol; C11 alcohol; Neodol 1; FEMA No. 3097; Alcohol C11; Undecanol-(1); NSC 403667; CHEBI:87499; 06MJ0P28T3; NSC-403667; DSSTox_CID_6915; DSSTox_RID_78252; DSSTox_GSID_26915; Alcohol, undecyl; CAS-112-42-5; UMQ; UNA; HENDECANOL; HSDB 1089; EINECS 203-970-5; BRN 1698334; Decane, hydroxymethyl deriv.; UNII-06MJ0P28T3; AI3-00330; Neoflex 11; Pri-n-undecyl alcohol; 1-Undecanol, 99%; Dlcohol c-11 undecylic; EC 203-970-5; 1-UNDECANOL [HSDB]; SCHEMBL20655; n-C11H23OH; Undecyl alcohol, 97%, FG; 4-01-00-01835 (Beilstein Handbook Reference); UNDECYL ALCOHOL [FCC]; UNDECYL ALCOHOL [FHFI]; UNDECYL ALCOHOL [INCI]; CHEMBL444525; DTXSID0026915; AMY5947; ZINC1596062; Tox21_201585; Tox21_300548; LMFA05000144; MFCD00004751; NSC403667; s9450; STL280304; AKOS009031434; CS-W004292; HY-W004292; 6-(methylamino)pyridin-3-ylboronic?acid; NCGC00164024-01; NCGC00164024-02; NCGC00164024-03; NCGC00254401-01; NCGC00259134-01; 1-Undecanol, purum, >=98.0% (GC); 143819-62-9; BP-31088; LS-14031; FT-0608326; U0005; EN300-20041; Q161686; J-002774; F8881-3903
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|
| CAS | 112-42-5; 30207 | |
| PubChem CID | 8184 | |
| ChEMBL ID | CHEMBL444525 |
*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: | 172.31 | ALogp: | 4.6 |
| HBD: | 1 | HBA: | 1 |
| Rotatable Bonds: | 9 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 20.2 | Aromatic Rings: | 0 |
| Heavy Atoms: | 12 | QED Weighted: | 0.516 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.414 | MDCK Permeability: | 0.00002240 |
| Pgp-inhibitor: | 0.004 | Pgp-substrate: | 0.012 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.261 |
| 30% Bioavailability (F30%): | 0.979 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.89 | Plasma Protein Binding (PPB): | 93.52% |
| Volume Distribution (VD): | 1.628 | Fu: | 5.17% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.905 | CYP1A2-substrate: | 0.319 |
| CYP2C19-inhibitor: | 0.401 | CYP2C19-substrate: | 0.07 |
| CYP2C9-inhibitor: | 0.281 | CYP2C9-substrate: | 0.865 |
| CYP2D6-inhibitor: | 0.01 | CYP2D6-substrate: | 0.077 |
| CYP3A4-inhibitor: | 0.058 | CYP3A4-substrate: | 0.074 |
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ADMET: Excretion
| Clearance (CL): | 7.769 | Half-life (T1/2): | 0.409 |
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ADMET: Toxicity
| hERG Blockers: | 0.106 | Human Hepatotoxicity (H-HT): | 0.016 |
| Drug-inuced Liver Injury (DILI): | 0.04 | AMES Toxicity: | 0.007 |
| Rat Oral Acute Toxicity: | 0.041 | Maximum Recommended Daily Dose: | 0.013 |
| Skin Sensitization: | 0.926 | Carcinogencity: | 0.066 |
| Eye Corrosion: | 0.991 | Eye Irritation: | 0.971 |
| Respiratory Toxicity: | 0.341 |
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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 | ||
| ENC000276 |  |
0.919 | D05ATI |  |
0.558 | ||
| ENC000317 |  |
0.824 | D07ILQ |  |
0.516 | ||
| ENC000272 |  |
0.744 | D00AOJ |  |
0.507 | ||
| ENC000426 |  |
0.739 | D0Z5SM |  |
0.492 | ||
| ENC000049 |  |
0.735 | D0O1PH |  |
0.471 | ||
| ENC000102 |  |
0.698 | D05QNO |  |
0.439 | ||
| ENC000082 |  |
0.694 | D0MM8N |  |
0.429 | ||
| ENC000510 |  |
0.690 | D0Y8DP |  |
0.415 | ||
| ENC000277 |  |
0.690 | D0XN8C |  |
0.388 | ||
| ENC000421 |  |
0.690 | D0Z5BC |  |
0.373 | ||