NPs Basic Information
|
Name |
Hyalodendriol A
|
| Molecular Formula | C16H18O7 | |
| IUPAC Name* |
1,4,7-trihydroxy-3,9-dimethoxy-1-methyl-3,4-dihydro-2H-benzo[c]chromen-6-one
|
|
| SMILES |
COc1cc(O)c2c(=O)oc3c(c2c1)C(C)(O)CC(OC)C3O
|
|
| InChI |
InChI=1S/C16H18O7/c1-16(20)6-10(22-3)13(18)14-12(16)8-4-7(21-2)5-9(17)11(8)15(19)23-14/h4-5,10,13,17-18,20H,6H2,1-3H3/t10-,13+,16+/m1/s1
|
|
| InChIKey |
WRXZEISOIUGTDU-HICWGWBUSA-N
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|
| 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: | 322.31 | ALogp: | 1.2 |
| HBD: | 3 | HBA: | 7 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 109.4 | Aromatic Rings: | 3 |
| Heavy Atoms: | 23 | QED Weighted: | 0.771 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.11 | MDCK Permeability: | 0.00000803 |
| Pgp-inhibitor: | 0.007 | Pgp-substrate: | 0.376 |
| Human Intestinal Absorption (HIA): | 0.409 | 20% Bioavailability (F20%): | 0.014 |
| 30% Bioavailability (F30%): | 0.718 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.169 | Plasma Protein Binding (PPB): | 67.59% |
| Volume Distribution (VD): | 1.168 | Fu: | 23.21% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.113 | CYP1A2-substrate: | 0.9 |
| CYP2C19-inhibitor: | 0.019 | CYP2C19-substrate: | 0.787 |
| CYP2C9-inhibitor: | 0.019 | CYP2C9-substrate: | 0.625 |
| CYP2D6-inhibitor: | 0.007 | CYP2D6-substrate: | 0.291 |
| CYP3A4-inhibitor: | 0.013 | CYP3A4-substrate: | 0.191 |
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ADMET: Excretion
| Clearance (CL): | 5.164 | Half-life (T1/2): | 0.47 |
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ADMET: Toxicity
| hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.807 |
| Drug-inuced Liver Injury (DILI): | 0.941 | AMES Toxicity: | 0.163 |
| Rat Oral Acute Toxicity: | 0.173 | Maximum Recommended Daily Dose: | 0.156 |
| Skin Sensitization: | 0.456 | Carcinogencity: | 0.021 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.019 |
| Respiratory Toxicity: | 0.147 |
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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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