NPs Basic Information
|
Name |
Cycloheptanone, 2-(2-methylpropylidene)-
|
| Molecular Formula | C11H18O | |
| IUPAC Name* |
(2Z)-2-(2-methylpropylidene)cycloheptan-1-one
|
|
| SMILES |
CC(C)/C=C\1/CCCCCC1=O
|
|
| InChI |
InChI=1S/C11H18O/c1-9(2)8-10-6-4-3-5-7-11(10)12/h8-9H,3-7H2,1-2H3/b10-8-
|
|
| InChIKey |
MHQDLQFRCGNIQV-NTMALXAHSA-N
|
|
| Synonyms |
Cycloheptanone, 2-(2-methylpropylidene)-; SCHEMBL18198958; (2Z)-2-(2-Methylpropylidene)cycloheptanone #
|
|
| CAS | NA | |
| PubChem CID | 5365596 | |
| 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: | 166.26 | ALogp: | 3.0 |
| HBD: | 0 | HBA: | 1 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 17.1 | Aromatic Rings: | 1 |
| Heavy Atoms: | 12 | QED Weighted: | 0.426 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.476 | MDCK Permeability: | 0.00002010 |
| Pgp-inhibitor: | 0.305 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.01 | 20% Bioavailability (F20%): | 0.961 |
| 30% Bioavailability (F30%): | 0.806 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.99 | Plasma Protein Binding (PPB): | 95.02% |
| Volume Distribution (VD): | 2.213 | Fu: | 3.58% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.754 | CYP1A2-substrate: | 0.863 |
| CYP2C19-inhibitor: | 0.441 | CYP2C19-substrate: | 0.795 |
| CYP2C9-inhibitor: | 0.2 | CYP2C9-substrate: | 0.863 |
| CYP2D6-inhibitor: | 0.011 | CYP2D6-substrate: | 0.408 |
| CYP3A4-inhibitor: | 0.081 | CYP3A4-substrate: | 0.245 |
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ADMET: Excretion
| Clearance (CL): | 9.365 | Half-life (T1/2): | 0.797 |
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ADMET: Toxicity
| hERG Blockers: | 0.012 | Human Hepatotoxicity (H-HT): | 0.637 |
| Drug-inuced Liver Injury (DILI): | 0.299 | AMES Toxicity: | 0.332 |
| Rat Oral Acute Toxicity: | 0.215 | Maximum Recommended Daily Dose: | 0.048 |
| Skin Sensitization: | 0.262 | Carcinogencity: | 0.236 |
| Eye Corrosion: | 0.111 | Eye Irritation: | 0.756 |
| Respiratory Toxicity: | 0.35 |
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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 | ||
| ENC000901 |  |
0.381 | D03DVJ |  |
0.255 | ||
| ENC000492 |  |
0.298 | D03WAJ |  |
0.239 | ||
| ENC001191 |  |
0.296 | D0X0WU |  |
0.235 | ||
| ENC001341 |  |
0.265 | D07GRH |  |
0.230 | ||
| ENC000450 |  |
0.262 | D00ETS |  |
0.215 | ||
| ENC000476 |  |
0.256 | D0UM7O |  |
0.200 | ||
| ENC001276 |  |
0.255 | D00IUG |  |
0.197 | ||
| ENC005001 |  |
0.253 | D0X1EZ |  |
0.196 | ||
| ENC004408 |  |
0.250 | D0O3FG |  |
0.194 | ||
| ENC000518 |  |
0.250 | D0M1VC |  |
0.190 | ||