NPs Basic Information
|
Name |
5-hydroxymellein
|
| Molecular Formula | C11H12O3 | |
| IUPAC Name* |
3-methyl-1-methylidene-3,4-dihydroisochromene-5,8-diol
|
|
| SMILES |
C=C1OC(C)Cc2c(O)ccc(O)c21
|
|
| InChI |
InChI=1S/C11H12O3/c1-6-5-8-9(12)3-4-10(13)11(8)7(2)14-6/h3-4,6,12-13H,2,5H2,1H3/t6-/m1/s1
|
|
| InChIKey |
GJHRPTQCBQFUHM-ZCFIWIBFSA-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: | 192.21 | ALogp: | 2.0 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 49.7 | Aromatic Rings: | 2 |
| Heavy Atoms: | 14 | QED Weighted: | 0.621 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.76 | MDCK Permeability: | 0.00002270 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.022 |
| 30% Bioavailability (F30%): | 0.027 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.171 | Plasma Protein Binding (PPB): | 94.56% |
| Volume Distribution (VD): | 0.727 | Fu: | 5.38% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.929 | CYP1A2-substrate: | 0.516 |
| CYP2C19-inhibitor: | 0.099 | CYP2C19-substrate: | 0.106 |
| CYP2C9-inhibitor: | 0.208 | CYP2C9-substrate: | 0.866 |
| CYP2D6-inhibitor: | 0.821 | CYP2D6-substrate: | 0.794 |
| CYP3A4-inhibitor: | 0.111 | CYP3A4-substrate: | 0.211 |
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ADMET: Excretion
| Clearance (CL): | 12.928 | Half-life (T1/2): | 0.702 |
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ADMET: Toxicity
| hERG Blockers: | 0.014 | Human Hepatotoxicity (H-HT): | 0.166 |
| Drug-inuced Liver Injury (DILI): | 0.38 | AMES Toxicity: | 0.326 |
| Rat Oral Acute Toxicity: | 0.581 | Maximum Recommended Daily Dose: | 0.198 |
| Skin Sensitization: | 0.743 | Carcinogencity: | 0.864 |
| Eye Corrosion: | 0.177 | Eye Irritation: | 0.893 |
| Respiratory Toxicity: | 0.706 |
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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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