NPs Basic Information
|
Name |
(2R*,4R*)-3,4-dihydro-5-methoxy-2-methyl-1(2H)-benzopyran-4-ol
|
| Molecular Formula | C10H12O2 | |
| IUPAC Name* |
2-methyl-3,4-dihydro-2H-chromen-4-ol
|
|
| SMILES |
CC1CC(O)c2ccccc2O1
|
|
| InChI |
InChI=1S/C10H12O2/c1-7-6-9(11)8-4-2-3-5-10(8)12-7/h2-5,7,9,11H,6H2,1H3/t7-,9-/m0/s1
|
|
| InChIKey |
DWBIZQGILMWHRS-CBAPKCEASA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
NPs Physi-Chem Properties
| Molecular Weight: | 164.2 | ALogp: | 1.9 |
| HBD: | 1 | HBA: | 2 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 29.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 12 | QED Weighted: | 0.638 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.473 | MDCK Permeability: | 0.00001900 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.008 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.139 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.89 | Plasma Protein Binding (PPB): | 62.11% |
| Volume Distribution (VD): | 1.388 | Fu: | 27.11% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.404 | CYP1A2-substrate: | 0.78 |
| CYP2C19-inhibitor: | 0.166 | CYP2C19-substrate: | 0.64 |
| CYP2C9-inhibitor: | 0.025 | CYP2C9-substrate: | 0.78 |
| CYP2D6-inhibitor: | 0.025 | CYP2D6-substrate: | 0.867 |
| CYP3A4-inhibitor: | 0.019 | CYP3A4-substrate: | 0.45 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 10.748 | Half-life (T1/2): | 0.578 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.021 | Human Hepatotoxicity (H-HT): | 0.129 |
| Drug-inuced Liver Injury (DILI): | 0.074 | AMES Toxicity: | 0.086 |
| Rat Oral Acute Toxicity: | 0.09 | Maximum Recommended Daily Dose: | 0.835 |
| Skin Sensitization: | 0.14 | Carcinogencity: | 0.711 |
| Eye Corrosion: | 0.013 | Eye Irritation: | 0.755 |
| Respiratory Toxicity: | 0.058 |
——————————————————————————————————————————
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.
Similar Compounds*
Compounds similar to EMNPD with top10 similarity:
Showing 1 to 10 of 10 entries