NPs Basic Information
|
Name |
4-(3-Methoxy-5-methylphenoxy)-2-(3-hydroxypropyl)-6-methylphenol
|
| Molecular Formula | C18H22O4 | |
| IUPAC Name* |
2-(3-hydroxypropyl)-4-(3-methoxy-5-methylphenoxy)-6-methylphenol
|
|
| SMILES |
COc1cc(C)cc(Oc2cc(C)c(O)c(CCCO)c2)c1
|
|
| InChI |
InChI=1S/C18H22O4/c1-12-7-15(21-3)11-16(8-12)22-17-9-13(2)18(20)14(10-17)5-4-6-19/h7-11,19-20H,4-6H2,1-3H3
|
|
| InChIKey |
XBWUWZLATDOXTE-UHFFFAOYSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 302.37 | ALogp: | 3.7 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 58.9 | Aromatic Rings: | 2 |
| Heavy Atoms: | 22 | QED Weighted: | 0.829 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.852 | MDCK Permeability: | 0.00002240 |
| Pgp-inhibitor: | 0.613 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.986 |
| 30% Bioavailability (F30%): | 0.883 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.097 | Plasma Protein Binding (PPB): | 99.00% |
| Volume Distribution (VD): | 0.489 | Fu: | 1.12% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.89 | CYP1A2-substrate: | 0.944 |
| CYP2C19-inhibitor: | 0.51 | CYP2C19-substrate: | 0.591 |
| CYP2C9-inhibitor: | 0.343 | CYP2C9-substrate: | 0.912 |
| CYP2D6-inhibitor: | 0.821 | CYP2D6-substrate: | 0.92 |
| CYP3A4-inhibitor: | 0.275 | CYP3A4-substrate: | 0.313 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 12.003 | Half-life (T1/2): | 0.838 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.049 | Human Hepatotoxicity (H-HT): | 0.125 |
| Drug-inuced Liver Injury (DILI): | 0.043 | AMES Toxicity: | 0.043 |
| Rat Oral Acute Toxicity: | 0.047 | Maximum Recommended Daily Dose: | 0.945 |
| Skin Sensitization: | 0.956 | Carcinogencity: | 0.182 |
| Eye Corrosion: | 0.039 | Eye Irritation: | 0.918 |
| Respiratory Toxicity: | 0.312 |
——————————————————————————————————————————
*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 | ||
| ENC005289 |  |
0.889 | D01SAT |  |
0.269 | ||
| ENC005290 |  |
0.681 | D06GCK |  |
0.250 | ||
| ENC000979 |  |
0.548 | D0T1LK |  |
0.250 | ||
| ENC004643 |  |
0.526 | D0B0AX |  |
0.248 | ||
| ENC003377 |  |
0.500 | D0S5CH |  |
0.247 | ||
| ENC004152 |  |
0.494 | D07TWN |  |
0.246 | ||
| ENC002944 |  |
0.494 | D01XNB |  |
0.243 | ||
| ENC002445 |  |
0.459 | D0C6DT |  |
0.243 | ||
| ENC005122 |  |
0.456 | D04UTT |  |
0.241 | ||
| ENC005402 |  |
0.456 | D05CKR |  |
0.239 | ||