NPs Basic Information
|
Name |
Tetradecane
|
| Molecular Formula | C14H30 | |
| IUPAC Name* |
tetradecane
|
|
| SMILES |
CCCCCCCCCCCCCC
|
|
| InChI |
InChI=1S/C14H30/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h3-14H2,1-2H3
|
|
| InChIKey |
BGHCVCJVXZWKCC-UHFFFAOYSA-N
|
|
| Synonyms |
Tetradecane; 629-59-4; N-TETRADECANE; Tridecane, methyl-; 90622-46-1; CHEBI:41253; NSC-72440; 03LY784Y58; 74664-93-0; Tetradecane, analytical standard; Tetradecane, N-; CCRIS 715; HSDB 5728; EINECS 211-096-0; C14H30; NSC 72440; BRN 1733859; Tetradekan; AI3-04240; UNII-03LY784Y58; EINECS 292-448-0; MFCD00008986; Tetradecane, 99%; Tetradecane, >=99%; DSSTox_CID_7267; TETRADECANE [INCI]; EC 211-096-0; DSSTox_RID_78378; DSSTox_GSID_27267; N-TETRADECANE [HSDB]; 4-01-00-00520 (Beilstein Handbook Reference); Tetradecane_GurudeebanSatyavani; CHEMBL135488; DTXSID1027267; CH3-[CH2]12-CH3; DTXSID101022622; NSC72440; ZINC1698519; Tox21_303277; LMFA11000586; STL280540; AKOS004910010; n-Tetradecane 10 microg/mL in Hexane; NCGC00257151-01; AS-56340; CAS-629-59-4; DB-054348; CS-0146758; FT-0632666; T0079; Tetradecane, olefine free, >=99.0% (GC); Q150808; C72FCDE9-545A-4C7D-9907-1DFACCF43A82; Tetradecane, certified reference material, TraceCERT(R)
|
|
| CAS | 629-59-4 | |
| PubChem CID | 12389 | |
| ChEMBL ID | CHEMBL135488 |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 198.39 | ALogp: | 7.2 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 11 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 14 | QED Weighted: | 0.365 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.668 | MDCK Permeability: | 0.00001020 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.474 |
| 30% Bioavailability (F30%): | 0.998 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.208 | Plasma Protein Binding (PPB): | 98.07% |
| Volume Distribution (VD): | 3.591 | Fu: | 1.72% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.56 | CYP1A2-substrate: | 0.206 |
| CYP2C19-inhibitor: | 0.48 | CYP2C19-substrate: | 0.132 |
| CYP2C9-inhibitor: | 0.152 | CYP2C9-substrate: | 0.939 |
| CYP2D6-inhibitor: | 0.177 | CYP2D6-substrate: | 0.072 |
| CYP3A4-inhibitor: | 0.197 | CYP3A4-substrate: | 0.059 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 4.711 | Half-life (T1/2): | 0.098 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.194 | Human Hepatotoxicity (H-HT): | 0.009 |
| Drug-inuced Liver Injury (DILI): | 0.203 | AMES Toxicity: | 0.007 |
| Rat Oral Acute Toxicity: | 0.041 | Maximum Recommended Daily Dose: | 0.028 |
| Skin Sensitization: | 0.943 | Carcinogencity: | 0.042 |
| Eye Corrosion: | 0.994 | Eye Irritation: | 0.95 |
| Respiratory Toxicity: | 0.549 |
——————————————————————————————————————————
*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 | ||
| ENC000423 |  |
0.930 | D0Z5SM |  |
0.593 | ||
| ENC000421 |  |
0.925 | D05ATI |  |
0.582 | ||
| ENC000379 |  |
0.870 | D07ILQ |  |
0.538 | ||
| ENC000272 |  |
0.850 | D00AOJ |  |
0.486 | ||
| ENC000427 |  |
0.816 | D00FGR |  |
0.456 | ||
| ENC001240 |  |
0.778 | D0O1PH |  |
0.452 | ||
| ENC000473 |  |
0.775 | D05QNO |  |
0.419 | ||
| ENC000400 |  |
0.769 | D0T9TJ |  |
0.394 | ||
| ENC000642 |  |
0.735 | D0P1RL |  |
0.388 | ||
| ENC000739 |  |
0.729 | D00MLW |  |
0.378 | ||