NPs Basic Information
|
Name |
2(3H)-Naphthalenone, 4,4a,5,6,7,8-hexahydro-1-methoxy-
|
| Molecular Formula | C11H16O2 | |
| IUPAC Name* |
1-methoxy-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one
|
|
| SMILES |
COC1=C2CCCCC2CCC1=O
|
|
| InChI |
InChI=1S/C11H16O2/c1-13-11-9-5-3-2-4-8(9)6-7-10(11)12/h8H,2-7H2,1H3
|
|
| InChIKey |
BNANBAKHPCHNTA-UHFFFAOYSA-N
|
|
| Synonyms |
SCHEMBL16625524; 1-Methoxy-4,4a,5,6,7,8-hexahydro-2(3H)-naphthalenone #; 2(3H)-Naphthalenone, 4,4a,5,6,7,8-hexahydro-1-methoxy-
|
|
| CAS | NA | |
| PubChem CID | 534313 | |
| 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: | 2.1 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 26.3 | Aromatic Rings: | 2 |
| Heavy Atoms: | 13 | QED Weighted: | 0.619 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.589 | MDCK Permeability: | 0.00003250 |
| Pgp-inhibitor: | 0.912 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.685 |
| 30% Bioavailability (F30%): | 0.126 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.699 | Plasma Protein Binding (PPB): | 90.94% |
| Volume Distribution (VD): | 0.614 | Fu: | 3.77% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.901 | CYP1A2-substrate: | 0.933 |
| CYP2C19-inhibitor: | 0.776 | CYP2C19-substrate: | 0.767 |
| CYP2C9-inhibitor: | 0.296 | CYP2C9-substrate: | 0.336 |
| CYP2D6-inhibitor: | 0.492 | CYP2D6-substrate: | 0.258 |
| CYP3A4-inhibitor: | 0.15 | CYP3A4-substrate: | 0.378 |
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ADMET: Excretion
| Clearance (CL): | 4.455 | Half-life (T1/2): | 0.54 |
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ADMET: Toxicity
| hERG Blockers: | 0.01 | Human Hepatotoxicity (H-HT): | 0.206 |
| Drug-inuced Liver Injury (DILI): | 0.29 | AMES Toxicity: | 0.039 |
| Rat Oral Acute Toxicity: | 0.044 | Maximum Recommended Daily Dose: | 0.351 |
| Skin Sensitization: | 0.462 | Carcinogencity: | 0.749 |
| Eye Corrosion: | 0.109 | Eye Irritation: | 0.893 |
| Respiratory Toxicity: | 0.641 |
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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 | ||
| ENC001339 |  |
0.310 | D07GRH |  |
0.317 | ||
| ENC005004 |  |
0.297 | D09OBB |  |
0.234 | ||
| ENC005005 |  |
0.297 | D00ZFP |  |
0.221 | ||
| ENC002298 |  |
0.297 | D0G8BV |  |
0.217 | ||
| ENC001712 |  |
0.296 | D0W3OS |  |
0.217 | ||
| ENC003728 |  |
0.289 | D03DVJ |  |
0.214 | ||
| ENC005006 |  |
0.289 | D04FVU |  |
0.214 | ||
| ENC001331 |  |
0.283 | D04CBI |  |
0.214 | ||
| ENC003715 |  |
0.273 | D0F2AK |  |
0.209 | ||
| ENC005001 |  |
0.273 | D0L9ZR |  |
0.209 | ||