NPs Basic Information
|
Name |
4,6-Dimethylcyclohex-3-ene-1-carboxylic acid
|
| Molecular Formula | C9H14O2 | |
| IUPAC Name* |
4,6-dimethylcyclohex-3-ene-1-carboxylic acid
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|
| SMILES |
CC1CC(=CCC1C(=O)O)C
|
|
| InChI |
InChI=1S/C9H14O2/c1-6-3-4-8(9(10)11)7(2)5-6/h3,7-8H,4-5H2,1-2H3,(H,10,11)
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|
| InChIKey |
DNMIFTCCOZVSBU-UHFFFAOYSA-N
|
|
| Synonyms |
4,6-dimethylcyclohex-3-ene-1-carboxylic acid; 16695-88-8; 3-Cyclohexene-1-carboxylic acid, 4,6-dimethyl- (8CI,9CI); SCHEMBL938457; DTXSID80340436; 2,4-dimethylcyclohex-1-ene-5-carboxylic acid
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|
| CAS | 16695-88-8 | |
| PubChem CID | 564675 | |
| 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: | 154.21 | ALogp: | 1.6 |
| HBD: | 1 | HBA: | 2 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 37.3 | Aromatic Rings: | 1 |
| Heavy Atoms: | 11 | QED Weighted: | 0.589 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.761 | MDCK Permeability: | 0.00008030 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.013 | 20% Bioavailability (F20%): | 0.015 |
| 30% Bioavailability (F30%): | 0.121 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.935 | Plasma Protein Binding (PPB): | 83.19% |
| Volume Distribution (VD): | 0.501 | Fu: | 14.23% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.025 | CYP1A2-substrate: | 0.206 |
| CYP2C19-inhibitor: | 0.018 | CYP2C19-substrate: | 0.543 |
| CYP2C9-inhibitor: | 0.007 | CYP2C9-substrate: | 0.929 |
| CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.184 |
| CYP3A4-inhibitor: | 0.008 | CYP3A4-substrate: | 0.074 |
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ADMET: Excretion
| Clearance (CL): | 10.495 | Half-life (T1/2): | 0.847 |
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ADMET: Toxicity
| hERG Blockers: | 0.004 | Human Hepatotoxicity (H-HT): | 0.289 |
| Drug-inuced Liver Injury (DILI): | 0.394 | AMES Toxicity: | 0.004 |
| Rat Oral Acute Toxicity: | 0.108 | Maximum Recommended Daily Dose: | 0.025 |
| Skin Sensitization: | 0.578 | Carcinogencity: | 0.837 |
| Eye Corrosion: | 0.792 | Eye Irritation: | 0.959 |
| Respiratory Toxicity: | 0.087 |
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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 | ||
| ENC001361 |  |
0.417 | D07VFD |  |
0.228 | ||
| ENC003371 |  |
0.386 | D03KEK |  |
0.227 | ||
| ENC000574 |  |
0.366 | D0DZ3X |  |
0.214 | ||
| ENC001066 |  |
0.302 | D05HXX |  |
0.204 | ||
| ENC000555 |  |
0.302 | D0X7JN |  |
0.196 | ||
| ENC002219 |  |
0.302 | D04CRL |  |
0.194 | ||
| ENC000194 |  |
0.289 | D0B4RU |  |
0.192 | ||
| ENC000511 |  |
0.289 | D0UA2Z |  |
0.190 | ||
| ENC004701 |  |
0.283 | D03QIP |  |
0.186 | ||
| ENC001903 |  |
0.269 | D0QQ7D |  |
0.186 | ||