NPs Basic Information
|
Name |
Undecane
|
| Molecular Formula | C11H24 | |
| IUPAC Name* |
undecane
|
|
| SMILES |
CCCCCCCCCCC
|
|
| InChI |
InChI=1S/C11H24/c1-3-5-7-9-11-10-8-6-4-2/h3-11H2,1-2H3
|
|
| InChIKey |
RSJKGSCJYJTIGS-UHFFFAOYSA-N
|
|
| Synonyms |
Undecane; N-UNDECANE; 1120-21-4; Hendecane; Decane, methyl-; JV0QT00NUE; CHEBI:46342; MFCD00008959; NSC-66159; Undecane, >=99%; Undecane, analytical standard; UND; CCRIS 3796; HSDB 5791; EINECS 214-300-6; UNII-JV0QT00NUE; NSC 66159; UN2330; BRN 1697099; undecan; Hendekan; Undekan; AI3-21126; Undecane, 99%; n-Undecane, 99%; UNDECANE [INCI]; Undecane [UN2330] [Flammable liquid]; UNDECANE, N-; DSSTox_CID_1689; N-UNDECANE [HSDB]; EC 214-300-6; DSSTox_RID_76285; DSSTox_GSID_21689; 4-01-00-00487 (Beilstein Handbook Reference); CHEMBL132474; QSPL 058; DTXSID9021689; n-C11H24; CH3-[CH2]9-CH3; HY-N8593; NSC66159; ZINC1693211; Tox21_300076; LMFA11000591; AKOS005145675; UN 2330; NCGC00247896-01; NCGC00254001-01; 61193-21-3; LS-14030; CAS-1120-21-4; DB-041031; CS-0148678; FT-0633353; U0002; Q150731; J-002689; 17398EC4-D16F-42F6-8A27-60F8EC075469
|
|
| CAS | 1120-21-4 | |
| PubChem CID | 14257 | |
| ChEMBL ID | CHEMBL132474 |
*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: | 156.31 | ALogp: | 5.6 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 8 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 11 | QED Weighted: | 0.433 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.471 | MDCK Permeability: | 0.00001250 |
| Pgp-inhibitor: | 0.006 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.703 |
| 30% Bioavailability (F30%): | 0.995 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.627 | Plasma Protein Binding (PPB): | 97.57% |
| Volume Distribution (VD): | 3.205 | Fu: | 2.21% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.91 | CYP1A2-substrate: | 0.323 |
| CYP2C19-inhibitor: | 0.583 | CYP2C19-substrate: | 0.328 |
| CYP2C9-inhibitor: | 0.303 | CYP2C9-substrate: | 0.92 |
| CYP2D6-inhibitor: | 0.085 | CYP2D6-substrate: | 0.097 |
| CYP3A4-inhibitor: | 0.151 | CYP3A4-substrate: | 0.083 |
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ADMET: Excretion
| Clearance (CL): | 5.168 | Half-life (T1/2): | 0.179 |
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ADMET: Toxicity
| hERG Blockers: | 0.123 | Human Hepatotoxicity (H-HT): | 0.012 |
| Drug-inuced Liver Injury (DILI): | 0.135 | AMES Toxicity: | 0.008 |
| Rat Oral Acute Toxicity: | 0.054 | Maximum Recommended Daily Dose: | 0.026 |
| Skin Sensitization: | 0.918 | Carcinogencity: | 0.053 |
| Eye Corrosion: | 0.993 | Eye Irritation: | 0.968 |
| Respiratory Toxicity: | 0.585 |
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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 | ||
| ENC000272 |  |
0.912 | D05ATI |  |
0.500 | ||
| ENC000493 |  |
0.903 | D0Z5SM |  |
0.441 | ||
| ENC000421 |  |
0.838 | D0Y8DP |  |
0.440 | ||
| ENC000261 |  |
0.806 | D05QNO |  |
0.411 | ||
| ENC000422 |  |
0.775 | D07ILQ |  |
0.400 | ||
| ENC000502 |  |
0.722 | D0Z5BC |  |
0.367 | ||
| ENC000423 |  |
0.721 | D0O1PH |  |
0.366 | ||
| ENC001127 |  |
0.682 | D03ZJE |  |
0.364 | ||
| ENC000556 |  |
0.675 | D0XN8C |  |
0.364 | ||
| ENC000490 |  |
0.675 | D00AOJ |  |
0.361 | ||