NPs Basic Information
|
Name |
Daldiniaeschsone A
|
| Molecular Formula | C14H18O3 | |
| IUPAC Name* |
1-[2,4-dihydroxy-6-methyl-3-(3-methylbut-2-enyl)phenyl]ethanone
|
|
| SMILES |
CC(=O)c1c(C)cc(O)c(CC=C(C)C)c1O
|
|
| InChI |
InChI=1S/C14H18O3/c1-8(2)5-6-11-12(16)7-9(3)13(10(4)15)14(11)17/h5,7,16-17H,6H2,1-4H3
|
|
| InChIKey |
LZVUKJJVOUNEDB-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: |
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NPs Physi-Chem Properties
| Molecular Weight: | 234.29 | ALogp: | 3.1 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 57.5 | Aromatic Rings: | 1 |
| Heavy Atoms: | 17 | QED Weighted: | 0.616 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.696 | MDCK Permeability: | 0.00001400 |
| Pgp-inhibitor: | 0.212 | Pgp-substrate: | 0.024 |
| Human Intestinal Absorption (HIA): | 0.011 | 20% Bioavailability (F20%): | 0.949 |
| 30% Bioavailability (F30%): | 0.027 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.115 | Plasma Protein Binding (PPB): | 97.74% |
| Volume Distribution (VD): | 1.198 | Fu: | 2.92% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.954 | CYP1A2-substrate: | 0.839 |
| CYP2C19-inhibitor: | 0.699 | CYP2C19-substrate: | 0.155 |
| CYP2C9-inhibitor: | 0.61 | CYP2C9-substrate: | 0.807 |
| CYP2D6-inhibitor: | 0.801 | CYP2D6-substrate: | 0.414 |
| CYP3A4-inhibitor: | 0.257 | CYP3A4-substrate: | 0.198 |
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ADMET: Excretion
| Clearance (CL): | 14.398 | Half-life (T1/2): | 0.718 |
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ADMET: Toxicity
| hERG Blockers: | 0.013 | Human Hepatotoxicity (H-HT): | 0.328 |
| Drug-inuced Liver Injury (DILI): | 0.491 | AMES Toxicity: | 0.061 |
| Rat Oral Acute Toxicity: | 0.568 | Maximum Recommended Daily Dose: | 0.227 |
| Skin Sensitization: | 0.714 | Carcinogencity: | 0.196 |
| Eye Corrosion: | 0.008 | Eye Irritation: | 0.869 |
| Respiratory Toxicity: | 0.86 |
