NPs Basic Information
|
Name |
Octadecane
|
| Molecular Formula | C18H38 | |
| IUPAC Name* |
octadecane
|
|
| SMILES |
CCCCCCCCCCCCCCCCCC
|
|
| InChI |
InChI=1S/C18H38/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3-18H2,1-2H3
|
|
| InChIKey |
RZJRJXONCZWCBN-UHFFFAOYSA-N
|
|
| Synonyms |
OCTADECANE; n-Octadecane; 593-45-3; Octadecan; TS Paraffin TS 8; N102P6HAIU; 1-(4-Chlorophenyl)-1,3-dihydro-2H-indol-2-one; NSC-4201; Octadecane, 99%; MFCD00009007; 128271-18-1; Octadecane, analytical standard; Octadecane, n-; UNII-N102P6HAIU; Oktadekan; CCRIS 681; NSC 4201; EINECS 209-790-3; AI3-06523; OCTADECANE [INCI]; EC 209-790-3; DTXSID9047172; CHEBI:32926; HSDB 8348; NSC4201; CH3-[CH2]16-CH3; CACTUS NORMAL PARAFFIN TS 8; HY-N6600; LMFA11000581; ZINC59592152; AKOS015903064; Octadecane, purum, >=97.0% (GC); AS-56224; CS-0034329; FT-0699867; O0003; Q150900; 379E5588-B955-4C35-88E0-21E7DF38DE0E
|
|
| CAS | 593-45-3 | |
| PubChem CID | 11635 | |
| 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: | 254.5 | ALogp: | 9.3 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 15 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 18 | QED Weighted: | 0.269 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.864 | MDCK Permeability: | 0.00000729 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.264 |
| 30% Bioavailability (F30%): | 0.999 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.065 | Plasma Protein Binding (PPB): | 98.35% |
| Volume Distribution (VD): | 4.074 | Fu: | 1.46% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.168 | CYP1A2-substrate: | 0.179 |
| CYP2C19-inhibitor: | 0.318 | CYP2C19-substrate: | 0.066 |
| CYP2C9-inhibitor: | 0.081 | CYP2C9-substrate: | 0.953 |
| CYP2D6-inhibitor: | 0.278 | CYP2D6-substrate: | 0.048 |
| CYP3A4-inhibitor: | 0.186 | CYP3A4-substrate: | 0.038 |
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ADMET: Excretion
| Clearance (CL): | 4.465 | Half-life (T1/2): | 0.048 |
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ADMET: Toxicity
| hERG Blockers: | 0.263 | Human Hepatotoxicity (H-HT): | 0.007 |
| Drug-inuced Liver Injury (DILI): | 0.286 | AMES Toxicity: | 0.007 |
| Rat Oral Acute Toxicity: | 0.03 | Maximum Recommended Daily Dose: | 0.032 |
| Skin Sensitization: | 0.957 | Carcinogencity: | 0.031 |
| Eye Corrosion: | 0.995 | Eye Irritation: | 0.934 |
| Respiratory Toxicity: | 0.466 |
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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 | ||
| ENC000428 |  |
0.945 | D00AOJ |  |
0.653 | ||
| ENC000427 |  |
0.942 | D07ILQ |  |
0.623 | ||
| ENC000285 |  |
0.897 | D00FGR |  |
0.568 | ||
| ENC000379 |  |
0.885 | D0Z5SM |  |
0.559 | ||
| ENC000430 |  |
0.852 | D05ATI |  |
0.478 | ||
| ENC000423 |  |
0.827 | D0O1PH |  |
0.457 | ||
| ENC000486 |  |
0.825 | D0T9TJ |  |
0.415 | ||
| ENC000432 |  |
0.813 | D00STJ |  |
0.395 | ||
| ENC000521 |  |
0.783 | D00MLW |  |
0.388 | ||
| ENC000589 |  |
0.783 | D0P1RL |  |
0.352 | ||