NPs Basic Information
|
Name |
Methyl perillate
|
| Molecular Formula | C11H16O2 | |
| IUPAC Name* |
methyl (4S)-4-prop-1-en-2-ylcyclohexene-1-carboxylate
|
|
| SMILES |
CC(=C)[C@H]1CCC(=CC1)C(=O)OC
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|
| InChI |
InChI=1S/C11H16O2/c1-8(2)9-4-6-10(7-5-9)11(12)13-3/h6,9H,1,4-5,7H2,2-3H3/t9-/m1/s1
|
|
| InChIKey |
JMMLJZJUVKEVCK-SECBINFHSA-N
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|
| Synonyms |
Methyl perillate; 26460-67-3; methyl (4S)-4-prop-1-en-2-ylcyclohexene-1-carboxylate; SCHEMBL8280195; DTXSID70556781; ZINC4976264; NSC-667675; J-016434; Methyl (4S)-4-(prop-1-en-2-yl)cyclohex-1-ene-1-carboxylate
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|
| CAS | 26460-67-3 | |
| PubChem CID | 14159029 | |
| 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: | 180.24 | ALogp: | 3.0 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 26.3 | Aromatic Rings: | 1 |
| Heavy Atoms: | 13 | QED Weighted: | 0.481 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.321 | MDCK Permeability: | 0.00002980 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.007 |
| 30% Bioavailability (F30%): | 0.084 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.986 | Plasma Protein Binding (PPB): | 28.88% |
| Volume Distribution (VD): | 1.055 | Fu: | 68.94% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.509 | CYP1A2-substrate: | 0.895 |
| CYP2C19-inhibitor: | 0.304 | CYP2C19-substrate: | 0.836 |
| CYP2C9-inhibitor: | 0.035 | CYP2C9-substrate: | 0.188 |
| CYP2D6-inhibitor: | 0.015 | CYP2D6-substrate: | 0.831 |
| CYP3A4-inhibitor: | 0.309 | CYP3A4-substrate: | 0.285 |
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ADMET: Excretion
| Clearance (CL): | 11.452 | Half-life (T1/2): | 0.456 |
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ADMET: Toxicity
| hERG Blockers: | 0.014 | Human Hepatotoxicity (H-HT): | 0.127 |
| Drug-inuced Liver Injury (DILI): | 0.183 | AMES Toxicity: | 0.04 |
| Rat Oral Acute Toxicity: | 0.297 | Maximum Recommended Daily Dose: | 0.198 |
| Skin Sensitization: | 0.17 | Carcinogencity: | 0.3 |
| Eye Corrosion: | 0.419 | Eye Irritation: | 0.639 |
| Respiratory Toxicity: | 0.913 |
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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 | ||
| ENC001066 |  |
0.550 | D03KEK |  |
0.224 | ||
| ENC000555 |  |
0.550 | D04XPW |  |
0.213 | ||
| ENC000369 |  |
0.477 | D02PPN |  |
0.200 | ||
| ENC000194 |  |
0.391 | D02QCD |  |
0.197 | ||
| ENC001439 |  |
0.389 | D0Z8SF |  |
0.192 | ||
| ENC002219 |  |
0.378 | D0R7WU |  |
0.190 | ||
| ENC001829 |  |
0.357 | D0U7GP |  |
0.183 | ||
| ENC001981 |  |
0.357 | D01JGV |  |
0.183 | ||
| ENC001437 |  |
0.357 | D02CNR |  |
0.179 | ||
| ENC002339 |  |
0.339 | D0B4RU |  |
0.179 | ||