NPs Basic Information
|
Name |
1,4-Cyclohexadienea, 1-methyl-
|
| Molecular Formula | C7H10 | |
| IUPAC Name* |
1-methylcyclohexa-1,4-diene
|
|
| SMILES |
CC1=CCC=CC1
|
|
| InChI |
InChI=1S/C7H10/c1-7-5-3-2-4-6-7/h2-3,6H,4-5H2,1H3
|
|
| InChIKey |
QDXQAOGNBCOEQX-UHFFFAOYSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification: |
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|
|---|
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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: | 94.16 | ALogp: | 2.3 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 7 | QED Weighted: | 0.405 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.279 | MDCK Permeability: | 0.00002700 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.282 |
| 30% Bioavailability (F30%): | 0.973 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.883 | Plasma Protein Binding (PPB): | 78.36% |
| Volume Distribution (VD): | 3.966 | Fu: | 23.96% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.912 | CYP1A2-substrate: | 0.193 |
| CYP2C19-inhibitor: | 0.248 | CYP2C19-substrate: | 0.32 |
| CYP2C9-inhibitor: | 0.047 | CYP2C9-substrate: | 0.741 |
| CYP2D6-inhibitor: | 0.031 | CYP2D6-substrate: | 0.503 |
| CYP3A4-inhibitor: | 0.076 | CYP3A4-substrate: | 0.181 |
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ADMET: Excretion
| Clearance (CL): | 14.695 | Half-life (T1/2): | 0.679 |
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ADMET: Toxicity
| hERG Blockers: | 0.003 | Human Hepatotoxicity (H-HT): | 0.11 |
| Drug-inuced Liver Injury (DILI): | 0.051 | AMES Toxicity: | 0.259 |
| Rat Oral Acute Toxicity: | 0.018 | Maximum Recommended Daily Dose: | 0.064 |
| Skin Sensitization: | 0.944 | Carcinogencity: | 0.968 |
| Eye Corrosion: | 0.975 | Eye Irritation: | 0.994 |
| Respiratory Toxicity: | 0.234 |
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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 | ||
| ENC000197 |  |
0.306 | D06KKS |  |
0.229 | ||
| ENC001723 |  |
0.257 | D0UA2Z |  |
0.214 | ||
| ENC000753 |  |
0.237 | D02NJA |  |
0.156 | ||
| ENC000395 |  |
0.237 | D0S9ET |  |
0.155 | ||
| ENC001824 |  |
0.220 | D06XWB |  |
0.148 | ||
| ENC003075 |  |
0.208 | D05QIM |  |
0.146 | ||
| ENC000555 |  |
0.205 | D01JMC |  |
0.140 | ||
| ENC000198 |  |
0.205 | D0TY5N |  |
0.140 | ||
| ENC001066 |  |
0.205 | D06DLI |  |
0.140 | ||
| ENC002219 |  |
0.205 | D06GIP |  |
0.140 | ||