NPs Basic Information
|
Name |
1H-Indene-1-methanol, acetate
|
| Molecular Formula | C12H12O2 | |
| IUPAC Name* |
1H-inden-1-ylmethyl acetate
|
|
| SMILES |
CC(=O)OCC1C=CC2=CC=CC=C12
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|
| InChI |
InChI=1S/C12H12O2/c1-9(13)14-8-11-7-6-10-4-2-3-5-12(10)11/h2-7,11H,8H2,1H3
|
|
| InChIKey |
PLQXNZFNLFQNIV-UHFFFAOYSA-N
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|
| Synonyms |
1H-Indene-1-methanol acetate; 1H-Indene-1-methanol, acetate; SCHEMBL8066098; 1H-Inden-1-ylmethyl acetate #; 51926-98-8
|
|
| CAS | NA | |
| PubChem CID | 581746 | |
| 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: | 188.22 | ALogp: | 2.4 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 26.3 | Aromatic Rings: | 2 |
| Heavy Atoms: | 14 | QED Weighted: | 0.666 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.597 | MDCK Permeability: | 0.00003390 |
| Pgp-inhibitor: | 0.229 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.036 |
| 30% Bioavailability (F30%): | 0.009 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.999 | Plasma Protein Binding (PPB): | 83.57% |
| Volume Distribution (VD): | 1.249 | Fu: | 23.21% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.74 | CYP1A2-substrate: | 0.164 |
| CYP2C19-inhibitor: | 0.485 | CYP2C19-substrate: | 0.84 |
| CYP2C9-inhibitor: | 0.105 | CYP2C9-substrate: | 0.454 |
| CYP2D6-inhibitor: | 0.084 | CYP2D6-substrate: | 0.815 |
| CYP3A4-inhibitor: | 0.147 | CYP3A4-substrate: | 0.555 |
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ADMET: Excretion
| Clearance (CL): | 4.149 | Half-life (T1/2): | 0.684 |
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ADMET: Toxicity
| hERG Blockers: | 0.063 | Human Hepatotoxicity (H-HT): | 0.27 |
| Drug-inuced Liver Injury (DILI): | 0.128 | AMES Toxicity: | 0.956 |
| Rat Oral Acute Toxicity: | 0.33 | Maximum Recommended Daily Dose: | 0.884 |
| Skin Sensitization: | 0.805 | Carcinogencity: | 0.733 |
| Eye Corrosion: | 0.008 | Eye Irritation: | 0.36 |
| Respiratory Toxicity: | 0.55 |
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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 | ||
| ENC000308 |  |
0.449 | D0GY5Z |  |
0.339 | ||
| ENC000216 |  |
0.423 | D00MYQ |  |
0.303 | ||
| ENC000598 |  |
0.400 | D0X9RY |  |
0.300 | ||
| ENC001616 |  |
0.400 | D02YPG |  |
0.300 | ||
| ENC000175 |  |
0.365 | D0G1VX |  |
0.299 | ||
| ENC000218 |  |
0.360 | D07HBX |  |
0.288 | ||
| ENC000192 |  |
0.354 | D0R1CR |  |
0.281 | ||
| ENC000160 |  |
0.352 | D0FN7J |  |
0.279 | ||
| ENC000596 |  |
0.345 | D04MSM |  |
0.278 | ||
| ENC000208 |  |
0.340 | D0JY5S |  |
0.276 | ||