NPs Basic Information
|
Name |
(3R,6R)-4-Methyl-6-(1-methylethyl)-3-phenylmethylperhydro-1,4-oxazine-2,5-dione
|
| Molecular Formula | C15H19NO3 | |
| IUPAC Name* |
3-benzyl-4-methyl-6-propan-2-ylmorpholine-2,5-dione
|
|
| SMILES |
CC(C)C1OC(=O)C(Cc2ccccc2)N(C)C1=O
|
|
| InChI |
InChI=1S/C15H19NO3/c1-10(2)13-14(17)16(3)12(15(18)19-13)9-11-7-5-4-6-8-11/h4-8,10,12-13H,9H2,1-3H3/t12-,13-/m1/s1
|
|
| InChIKey |
YOKBTBNVNCFOBF-CHWSQXEVSA-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: | 261.32 | ALogp: | 1.6 |
| HBD: | 0 | HBA: | 3 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 46.6 | Aromatic Rings: | 2 |
| Heavy Atoms: | 19 | QED Weighted: | 0.784 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.571 | MDCK Permeability: | 0.00006760 |
| Pgp-inhibitor: | 0.036 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.005 |
| 30% Bioavailability (F30%): | 0.009 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.942 | Plasma Protein Binding (PPB): | 61.52% |
| Volume Distribution (VD): | 0.934 | Fu: | 36.04% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.083 | CYP1A2-substrate: | 0.133 |
| CYP2C19-inhibitor: | 0.261 | CYP2C19-substrate: | 0.902 |
| CYP2C9-inhibitor: | 0.117 | CYP2C9-substrate: | 0.433 |
| CYP2D6-inhibitor: | 0.012 | CYP2D6-substrate: | 0.356 |
| CYP3A4-inhibitor: | 0.108 | CYP3A4-substrate: | 0.642 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 7.035 | Half-life (T1/2): | 0.475 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.016 | Human Hepatotoxicity (H-HT): | 0.76 |
| Drug-inuced Liver Injury (DILI): | 0.951 | AMES Toxicity: | 0.027 |
| Rat Oral Acute Toxicity: | 0.098 | Maximum Recommended Daily Dose: | 0.032 |
| Skin Sensitization: | 0.082 | Carcinogencity: | 0.054 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.022 |
| Respiratory Toxicity: | 0.034 |
——————————————————————————————————————————
*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 | ||
 |
D06BYV |  |
0.379 | ||||
|
D05EPM |  |
0.362 | ||||
|
D06IXT |  |
0.361 | ||||
|
D0P6UB |  |
0.361 | ||||
|
D05BMG |  |
0.356 | ||||
|
D0T3LF |  |
0.356 | ||||
|
D07RGW |  |
0.352 | ||||
|
D08EOD |  |
0.348 | ||||
|
D08UMH |  |
0.329 | ||||
|
D0G1OZ |  |
0.328 | ||||