NPs Basic Information
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Name |
4-Dodecylbenzenesulfonic acid
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| Molecular Formula | C18H30O3S | |
| IUPAC Name* |
4-dodecylbenzenesulfonic acid
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| SMILES |
CCCCCCCCCCCCC1=CC=C(C=C1)S(=O)(=O)O
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| InChI |
InChI=1S/C18H30O3S/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(16-14-17)22(19,20)21/h13-16H,2-12H2,1H3,(H,19,20,21)
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| InChIKey |
KWXICGTUELOLSQ-UHFFFAOYSA-N
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| Synonyms |
4-DODECYLBENZENESULFONIC ACID; 121-65-3; p-dodecylbenzenesulfonic acid; Benzenesulfonic acid, 4-dodecyl-; dodecyl benzenesulfonic acid; p-Dodecylbenzenesulphonic acid; 4-Dodecylbenzene-1-sulfonic acid; OC21S23N1O; NSC-85535; UNII-OC21S23N1O; EINECS 204-489-3; MFCD00066677; NCIOpen2_009334; NCIOpen2_009442; NCIOpen2_009482; NCIOpen2_009494; NCIOpen2_009524; 4-dodecylbenzenesulphonic acid; p-dodecylbenzene sulfonic acid; SCHEMBL197275; CHEMBL2219674; DTXSID8050443; CHEBI:149776; 4-DODECYLBENZENESULFONICACID; ZINC1760476; AKOS015839864; BENZENESULFONIC ACID, P-DODECYL-; NCGC00164291-02; CS-15762; NCI60_041891; NCI60_041897; CS-0043611; D72700; EN300-227121; J-004565; Q-201037; Q27285559
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| CAS | 121-65-3 | |
| PubChem CID | 8485 | |
| ChEMBL ID | CHEMBL2219674 |
*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: | 326.5 | ALogp: | 7.0 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 12 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 62.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 22 | QED Weighted: | 0.4 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.921 | MDCK Permeability: | 0.00001800 |
| Pgp-inhibitor: | 0.004 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.011 | 20% Bioavailability (F20%): | 0.999 |
| 30% Bioavailability (F30%): | 0.988 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.053 | Plasma Protein Binding (PPB): | 98.35% |
| Volume Distribution (VD): | 1.099 | Fu: | 1.20% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.337 | CYP1A2-substrate: | 0.256 |
| CYP2C19-inhibitor: | 0.561 | CYP2C19-substrate: | 0.309 |
| CYP2C9-inhibitor: | 0.34 | CYP2C9-substrate: | 0.981 |
| CYP2D6-inhibitor: | 0.021 | CYP2D6-substrate: | 0.147 |
| CYP3A4-inhibitor: | 0.103 | CYP3A4-substrate: | 0.062 |
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ADMET: Excretion
| Clearance (CL): | 1.517 | Half-life (T1/2): | 0.059 |
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ADMET: Toxicity
| hERG Blockers: | 0.284 | Human Hepatotoxicity (H-HT): | 0.02 |
| Drug-inuced Liver Injury (DILI): | 0.044 | AMES Toxicity: | 0.015 |
| Rat Oral Acute Toxicity: | 0.008 | Maximum Recommended Daily Dose: | 0.03 |
| Skin Sensitization: | 0.948 | Carcinogencity: | 0.063 |
| Eye Corrosion: | 0.996 | Eye Irritation: | 0.963 |
| Respiratory Toxicity: | 0.949 |
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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 | ||
| ENC001195 |  |
0.506 | D0P1RL |  |
0.547 | ||
| ENC000276 |  |
0.500 | D05ATI |  |
0.514 | ||
| ENC000327 |  |
0.478 | D07UHS |  |
0.512 | ||
| ENC000421 |  |
0.478 | D0Z5SM |  |
0.468 | ||
| ENC000378 |  |
0.466 | D02MLW |  |
0.396 | ||
| ENC001340 |  |
0.462 | D07ILQ |  |
0.386 | ||
| ENC000607 |  |
0.458 | D0Y8DP |  |
0.355 | ||
| ENC000422 |  |
0.457 | D0G2KD |  |
0.348 | ||
| ENC001240 |  |
0.457 | D0O1PH |  |
0.347 | ||
| ENC000475 |  |
0.457 | D00AOJ |  |
0.344 | ||