NPs Basic Information
|
Name |
pyrenocines A
|
| Molecular Formula | C11H12O4 | |
| IUPAC Name* |
5-but-2-enoyl-4-methoxy-6-methylpyran-2-one
|
|
| SMILES |
CC=CC(=O)c1c(OC)cc(=O)oc1C
|
|
| InChI |
InChI=1S/C11H12O4/c1-4-5-8(12)11-7(2)15-10(13)6-9(11)14-3/h4-6H,1-3H3/b5-4+
|
|
| InChIKey |
VVYCRPVWBIEKIW-SNAWJCMRSA-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: | 208.21 | ALogp: | 1.7 |
| HBD: | 0 | HBA: | 4 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 56.5 | Aromatic Rings: | 1 |
| Heavy Atoms: | 15 | QED Weighted: | 0.565 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.572 | MDCK Permeability: | 0.00002050 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.005 |
| 30% Bioavailability (F30%): | 0.987 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.129 | Plasma Protein Binding (PPB): | 79.22% |
| Volume Distribution (VD): | 0.99 | Fu: | 15.97% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.944 | CYP1A2-substrate: | 0.948 |
| CYP2C19-inhibitor: | 0.242 | CYP2C19-substrate: | 0.531 |
| CYP2C9-inhibitor: | 0.043 | CYP2C9-substrate: | 0.78 |
| CYP2D6-inhibitor: | 0.026 | CYP2D6-substrate: | 0.812 |
| CYP3A4-inhibitor: | 0.053 | CYP3A4-substrate: | 0.38 |
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ADMET: Excretion
| Clearance (CL): | 10.791 | Half-life (T1/2): | 0.744 |
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ADMET: Toxicity
| hERG Blockers: | 0.033 | Human Hepatotoxicity (H-HT): | 0.606 |
| Drug-inuced Liver Injury (DILI): | 0.42 | AMES Toxicity: | 0.412 |
| Rat Oral Acute Toxicity: | 0.88 | Maximum Recommended Daily Dose: | 0.215 |
| Skin Sensitization: | 0.631 | Carcinogencity: | 0.889 |
| Eye Corrosion: | 0.654 | Eye Irritation: | 0.984 |
| Respiratory Toxicity: | 0.976 |
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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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