NPs Basic Information
|
Name |
(2S)-5-hydroxy-2-methyl-chroman-4-one
|
| Molecular Formula | C10H10O2 | |
| IUPAC Name* |
2-methyl-2,3-dihydrochromen-4-one
|
|
| SMILES |
CC1CC(=O)c2ccccc2O1
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|
| InChI |
InChI=1S/C10H10O2/c1-7-6-9(11)8-4-2-3-5-10(8)12-7/h2-5,7H,6H2,1H3/t7-/m0/s1
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|
| InChIKey |
NCDSEQNSIBPEKG-ZETCQYMHSA-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: | 162.19 | ALogp: | 2.0 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 26.3 | Aromatic Rings: | 2 |
| Heavy Atoms: | 12 | QED Weighted: | 0.586 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.486 | MDCK Permeability: | 0.00002940 |
| Pgp-inhibitor: | 0.013 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.009 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.691 | Plasma Protein Binding (PPB): | 79.37% |
| Volume Distribution (VD): | 0.39 | Fu: | 13.08% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.903 | CYP1A2-substrate: | 0.474 |
| CYP2C19-inhibitor: | 0.788 | CYP2C19-substrate: | 0.235 |
| CYP2C9-inhibitor: | 0.168 | CYP2C9-substrate: | 0.382 |
| CYP2D6-inhibitor: | 0.18 | CYP2D6-substrate: | 0.714 |
| CYP3A4-inhibitor: | 0.043 | CYP3A4-substrate: | 0.241 |
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ADMET: Excretion
| Clearance (CL): | 10.757 | Half-life (T1/2): | 0.545 |
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ADMET: Toxicity
| hERG Blockers: | 0.011 | Human Hepatotoxicity (H-HT): | 0.144 |
| Drug-inuced Liver Injury (DILI): | 0.785 | AMES Toxicity: | 0.704 |
| Rat Oral Acute Toxicity: | 0.174 | Maximum Recommended Daily Dose: | 0.1 |
| Skin Sensitization: | 0.175 | Carcinogencity: | 0.895 |
| Eye Corrosion: | 0.125 | Eye Irritation: | 0.904 |
| Respiratory Toxicity: | 0.212 |
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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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