NPs Basic Information
|
Name |
1,3,6-Cyclooctatriene
|
| Molecular Formula | C8H10 | |
| IUPAC Name* |
(1Z,3Z,6Z)-cycloocta-1,3,6-triene
|
|
| SMILES |
C/1/C=C\C=C/C/C=C1
|
|
| InChI |
InChI=1S/C8H10/c1-2-4-6-8-7-5-3-1/h1-4,7-8H,5-6H2/b3-1-,4-2-,8-7-
|
|
| InChIKey |
LHNSMWDERKGLJK-DKPWQKSPSA-N
|
|
| Synonyms |
1,3,6-Cyclooctatriene; cycloocta-1,3,6-triene; 3725-30-2; 1,4,6-Cyclooctatriene; A4MP3YY9QN; (1Z,3Z,6Z)-cycloocta-1,3,6-triene; 114811-56-2; (1Z,3Z,6Z)-1,3,6-Cyclooctatriene; 1,3,6-Cyclooctatriene, (1Z,3Z,6Z)-; UNII-A4MP3YY9QN; CHEBI:37892; DTXSID301029848
|
|
| CAS | 3725-30-2 | |
| PubChem CID | 5367250 | |
| ChEMBL ID | NA |
*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: | 106.16 | ALogp: | 2.9 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 8 | QED Weighted: | 0.416 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.572 | MDCK Permeability: | 0.00006670 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.023 | 20% Bioavailability (F20%): | 0.998 |
| 30% Bioavailability (F30%): | 1 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.544 | Plasma Protein Binding (PPB): | 86.16% |
| Volume Distribution (VD): | 2.701 | Fu: | 8.21% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.845 | CYP1A2-substrate: | 0.436 |
| CYP2C19-inhibitor: | 0.282 | CYP2C19-substrate: | 0.742 |
| CYP2C9-inhibitor: | 0.028 | CYP2C9-substrate: | 0.065 |
| CYP2D6-inhibitor: | 0.104 | CYP2D6-substrate: | 0.275 |
| CYP3A4-inhibitor: | 0.22 | CYP3A4-substrate: | 0.264 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 9.553 | Half-life (T1/2): | 0.917 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.043 | Human Hepatotoxicity (H-HT): | 0.894 |
| Drug-inuced Liver Injury (DILI): | 0.488 | AMES Toxicity: | 0.966 |
| Rat Oral Acute Toxicity: | 0.098 | Maximum Recommended Daily Dose: | 0.907 |
| Skin Sensitization: | 0.949 | Carcinogencity: | 0.858 |
| Eye Corrosion: | 0.922 | Eye Irritation: | 0.985 |
| Respiratory Toxicity: | 0.97 |
——————————————————————————————————————————
*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 | ||
| ENC005518 |  |
0.257 | D0S9ET |  |
0.145 | ||
| ENC001730 |  |
0.250 | D03RZV |  |
0.132 | ||
| ENC002843 |  |
0.250 | D0H0HJ |  |
0.130 | ||
| ENC001418 |  |
0.239 | D0M2MC |  |
0.127 | ||
| ENC003193 |  |
0.157 | D0O6IZ |  |
0.125 | ||
| ENC002076 |  |
0.157 | D0T6SU |  |
0.123 | ||
| ENC003467 |  |
0.156 | D05LBU |  |
0.121 | ||
| ENC003465 |  |
0.156 | D0ZX1P |  |
0.121 | ||
| ENC001309 |  |
0.148 | D0X4CS |  |
0.120 | ||
| ENC001633 |  |
0.143 | D07TGY |  |
0.119 | ||