NPs Basic Information
|
Name |
(R)-3-(8-hydroxy-7-methoxy-1-oxoisochroman-3-yl)-propanoic acid
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| Molecular Formula | C13H14O6 | |
| IUPAC Name* |
3-(8-hydroxy-7-methoxy-1-oxo-3,4-dihydroisochromen-3-yl)propanoicacid
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|
| SMILES |
COc1ccc2c(c1O)C(=O)OC(CCC(=O)O)C2
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| InChI |
InChI=1S/C13H14O6/c1-18-9-4-2-7-6-8(3-5-10(14)15)19-13(17)11(7)12(9)16/h2,4,8,16H,3,5-6H2,1H3,(H,14,15)/t8-/m1/s1
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|
| InChIKey |
QGTCWNLOZPVXIG-MRVPVSSYSA-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: | 266.25 | ALogp: | 1.3 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 93.1 | Aromatic Rings: | 2 |
| Heavy Atoms: | 19 | QED Weighted: | 0.808 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.417 | MDCK Permeability: | 0.00004480 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.026 | 20% Bioavailability (F20%): | 0.022 |
| 30% Bioavailability (F30%): | 0.957 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.171 | Plasma Protein Binding (PPB): | 93.29% |
| Volume Distribution (VD): | 0.183 | Fu: | 4.32% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.069 | CYP1A2-substrate: | 0.252 |
| CYP2C19-inhibitor: | 0.024 | CYP2C19-substrate: | 0.065 |
| CYP2C9-inhibitor: | 0.011 | CYP2C9-substrate: | 0.915 |
| CYP2D6-inhibitor: | 0.012 | CYP2D6-substrate: | 0.262 |
| CYP3A4-inhibitor: | 0.022 | CYP3A4-substrate: | 0.076 |
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ADMET: Excretion
| Clearance (CL): | 10.466 | Half-life (T1/2): | 0.895 |
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ADMET: Toxicity
| hERG Blockers: | 0.005 | Human Hepatotoxicity (H-HT): | 0.21 |
| Drug-inuced Liver Injury (DILI): | 0.843 | AMES Toxicity: | 0.019 |
| Rat Oral Acute Toxicity: | 0.01 | Maximum Recommended Daily Dose: | 0.549 |
| Skin Sensitization: | 0.108 | Carcinogencity: | 0.542 |
| Eye Corrosion: | 0.021 | Eye Irritation: | 0.163 |
| Respiratory Toxicity: | 0.081 |
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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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