NPs Basic Information
|
Name |
Asperpanoid A
|
| Molecular Formula | C10H14O3 | |
| IUPAC Name* |
3-(hydroxymethyl)-4-propylbenzene-1,2-diol
|
|
| SMILES |
CCCC1=C(C(=C(C=C1)O)O)CO
|
|
| InChI |
InChI=1S/C10H14O3/c1-2-3-7-4-5-9(12)10(13)8(7)6-11/h4-5,11-13H,2-3,6H2,1H3
|
|
| InChIKey |
RNGONXOJOKTQDT-UHFFFAOYSA-N
|
|
| Synonyms |
Asperpanoid A
|
|
| CAS | NA | |
| PubChem CID | 146683035 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 182.22 | ALogp: | 2.2 |
| HBD: | 3 | HBA: | 3 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 60.7 | Aromatic Rings: | 1 |
| Heavy Atoms: | 13 | QED Weighted: | 0.627 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.511 | MDCK Permeability: | 0.00001620 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.007 |
| Human Intestinal Absorption (HIA): | 0.142 | 20% Bioavailability (F20%): | 0.954 |
| 30% Bioavailability (F30%): | 0.984 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.044 | Plasma Protein Binding (PPB): | 57.07% |
| Volume Distribution (VD): | 0.736 | Fu: | 28.22% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.647 | CYP1A2-substrate: | 0.788 |
| CYP2C19-inhibitor: | 0.052 | CYP2C19-substrate: | 0.138 |
| CYP2C9-inhibitor: | 0.028 | CYP2C9-substrate: | 0.57 |
| CYP2D6-inhibitor: | 0.44 | CYP2D6-substrate: | 0.746 |
| CYP3A4-inhibitor: | 0.014 | CYP3A4-substrate: | 0.152 |
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ADMET: Excretion
| Clearance (CL): | 13.946 | Half-life (T1/2): | 0.954 |
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ADMET: Toxicity
| hERG Blockers: | 0.016 | Human Hepatotoxicity (H-HT): | 0.021 |
| Drug-inuced Liver Injury (DILI): | 0.035 | AMES Toxicity: | 0.75 |
| Rat Oral Acute Toxicity: | 0.336 | Maximum Recommended Daily Dose: | 0.011 |
| Skin Sensitization: | 0.927 | Carcinogencity: | 0.232 |
| Eye Corrosion: | 0.009 | Eye Irritation: | 0.936 |
| Respiratory Toxicity: | 0.07 |
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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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