NPs Basic Information
|
Name |
xyloketal L
|
| Molecular Formula | C15H20O3 | |
| IUPAC Name* |
5-methoxy-3,7,9a-trimethyl-2,3,3a,4-tetrahydrofuro[2,3-b]chromene
|
|
| SMILES |
COc1cc(C)cc2c1CC1C(C)COC1(C)O2
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|
| InChI |
InChI=1S/C15H20O3/c1-9-5-13(16-4)11-7-12-10(2)8-17-15(12,3)18-14(11)6-9/h5-6,10,12H,7-8H2,1-4H3/t10-,12+,15+/m0/s1
|
|
| InChIKey |
CAVZMGYCLGPRNZ-JVLSTEMRSA-N
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|
| Synonyms |
NA
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|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 248.32 | ALogp: | 2.9 |
| HBD: | 0 | HBA: | 3 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 27.7 | Aromatic Rings: | 3 |
| Heavy Atoms: | 18 | QED Weighted: | 0.758 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.637 | MDCK Permeability: | 0.00002470 |
| Pgp-inhibitor: | 0.727 | Pgp-substrate: | 0.098 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.034 |
| 30% Bioavailability (F30%): | 0.238 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.498 | Plasma Protein Binding (PPB): | 93.88% |
| Volume Distribution (VD): | 1.045 | Fu: | 2.63% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.214 | CYP1A2-substrate: | 0.916 |
| CYP2C19-inhibitor: | 0.266 | CYP2C19-substrate: | 0.939 |
| CYP2C9-inhibitor: | 0.083 | CYP2C9-substrate: | 0.71 |
| CYP2D6-inhibitor: | 0.034 | CYP2D6-substrate: | 0.915 |
| CYP3A4-inhibitor: | 0.189 | CYP3A4-substrate: | 0.679 |
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ADMET: Excretion
| Clearance (CL): | 11.905 | Half-life (T1/2): | 0.258 |
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ADMET: Toxicity
| hERG Blockers: | 0.024 | Human Hepatotoxicity (H-HT): | 0.852 |
| Drug-inuced Liver Injury (DILI): | 0.693 | AMES Toxicity: | 0.221 |
| Rat Oral Acute Toxicity: | 0.055 | Maximum Recommended Daily Dose: | 0.063 |
| Skin Sensitization: | 0.176 | Carcinogencity: | 0.902 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.028 |
| Respiratory Toxicity: | 0.507 |
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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:
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