NPs Basic Information
|
Name |
4'-Propoxy-2-methylpropiophenone
|
| Molecular Formula | C13H18O2 | |
| IUPAC Name* |
2-methyl-1-(4-propoxyphenyl)propan-1-one
|
|
| SMILES |
CCCOC1=CC=C(C=C1)C(=O)C(C)C
|
|
| InChI |
InChI=1S/C13H18O2/c1-4-9-15-12-7-5-11(6-8-12)13(14)10(2)3/h5-8,10H,4,9H2,1-3H3
|
|
| InChIKey |
SNNUAMJUIRMPAL-UHFFFAOYSA-N
|
|
| Synonyms |
4'-Propoxy-2-methylpropiophenone; SCHEMBL11680771; DTXSID201268320; AKOS012089921; 1-Propanone, 2-methyl-1-(4-propoxyphenyl)-; 2-Methyl-1-(4-propoxyphenyl)-1-propanone #; 64436-60-8
|
|
| CAS | 64436-60-8 | |
| PubChem CID | 595976 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 206.28 | ALogp: | 3.4 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 26.3 | Aromatic Rings: | 1 |
| Heavy Atoms: | 15 | QED Weighted: | 0.678 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.378 | MDCK Permeability: | 0.00002000 |
| Pgp-inhibitor: | 0.095 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.117 |
| 30% Bioavailability (F30%): | 0.978 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.128 | Plasma Protein Binding (PPB): | 97.57% |
| Volume Distribution (VD): | 0.682 | Fu: | 3.84% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.934 | CYP1A2-substrate: | 0.911 |
| CYP2C19-inhibitor: | 0.84 | CYP2C19-substrate: | 0.545 |
| CYP2C9-inhibitor: | 0.733 | CYP2C9-substrate: | 0.854 |
| CYP2D6-inhibitor: | 0.305 | CYP2D6-substrate: | 0.789 |
| CYP3A4-inhibitor: | 0.113 | CYP3A4-substrate: | 0.35 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 5.198 | Half-life (T1/2): | 0.301 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.074 | Human Hepatotoxicity (H-HT): | 0.024 |
| Drug-inuced Liver Injury (DILI): | 0.81 | AMES Toxicity: | 0.03 |
| Rat Oral Acute Toxicity: | 0.131 | Maximum Recommended Daily Dose: | 0.011 |
| Skin Sensitization: | 0.05 | Carcinogencity: | 0.558 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.515 |
| Respiratory Toxicity: | 0.062 |
——————————————————————————————————————————
*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 | ||
| ENC000785 |  |
0.509 | D02HXS |  |
0.433 | ||
| ENC000201 |  |
0.449 | D0KD1U |  |
0.409 | ||
| ENC000106 |  |
0.426 | D04QLR |  |
0.397 | ||
| ENC000298 |  |
0.423 | D01UXC |  |
0.388 | ||
| ENC003949 |  |
0.417 | D03XTC |  |
0.375 | ||
| ENC005266 |  |
0.417 | D08GYO |  |
0.371 | ||
| ENC005265 |  |
0.417 | D0Q8ZX |  |
0.370 | ||
| ENC000074 |  |
0.388 | D0I2MK |  |
0.362 | ||
| ENC005264 |  |
0.381 | D08HQK |  |
0.362 | ||
| ENC001510 |  |
0.370 | D0J5DC |  |
0.355 | ||