NPs Basic Information
|
Name |
dehydropestalotin
|
| Molecular Formula | C11H16O4 | |
| IUPAC Name* |
6-(1-hydroxypentyl)-4-methoxypyran-2-one
|
|
| SMILES |
CCCCC(O)c1cc(OC)cc(=O)o1
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|
| InChI |
InChI=1S/C11H16O4/c1-3-4-5-9(12)10-6-8(14-2)7-11(13)15-10/h6-7,9,12H,3-5H2,1-2H3
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|
| InChIKey |
FWFKXWDSIIPMJT-UHFFFAOYSA-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: | 212.24 | ALogp: | 1.9 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 59.7 | Aromatic Rings: | 1 |
| Heavy Atoms: | 15 | QED Weighted: | 0.814 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.791 | MDCK Permeability: | 0.00003680 |
| Pgp-inhibitor: | 0.047 | Pgp-substrate: | 0.73 |
| Human Intestinal Absorption (HIA): | 0.029 | 20% Bioavailability (F20%): | 0.368 |
| 30% Bioavailability (F30%): | 0.99 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.541 | Plasma Protein Binding (PPB): | 82.26% |
| Volume Distribution (VD): | 0.741 | Fu: | 24.19% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.583 | CYP1A2-substrate: | 0.952 |
| CYP2C19-inhibitor: | 0.252 | CYP2C19-substrate: | 0.702 |
| CYP2C9-inhibitor: | 0.1 | CYP2C9-substrate: | 0.881 |
| CYP2D6-inhibitor: | 0.019 | CYP2D6-substrate: | 0.876 |
| CYP3A4-inhibitor: | 0.022 | CYP3A4-substrate: | 0.288 |
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ADMET: Excretion
| Clearance (CL): | 10.329 | Half-life (T1/2): | 0.735 |
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ADMET: Toxicity
| hERG Blockers: | 0.049 | Human Hepatotoxicity (H-HT): | 0.272 |
| Drug-inuced Liver Injury (DILI): | 0.193 | AMES Toxicity: | 0.03 |
| Rat Oral Acute Toxicity: | 0.099 | Maximum Recommended Daily Dose: | 0.292 |
| Skin Sensitization: | 0.365 | Carcinogencity: | 0.074 |
| Eye Corrosion: | 0.248 | Eye Irritation: | 0.857 |
| Respiratory Toxicity: | 0.119 |
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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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