NPs Basic Information
|
Name |
botryospyrone A
|
| Molecular Formula | C11H10O5 | |
| IUPAC Name* |
6,7,8-trihydroxy-3,5-dimethylisochromen-1-one
|
|
| SMILES |
Cc1cc2c(C)c(O)c(O)c(O)c2c(=O)o1
|
|
| InChI |
InChI=1S/C11H10O5/c1-4-3-6-5(2)8(12)10(14)9(13)7(6)11(15)16-4/h3,12-14H,1-2H3
|
|
| InChIKey |
QVTZZFBNMCZBHZ-UHFFFAOYSA-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: | 222.2 | ALogp: | 1.5 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 90.9 | Aromatic Rings: | 2 |
| Heavy Atoms: | 16 | QED Weighted: | 0.593 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.991 | MDCK Permeability: | 0.00000844 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.726 |
| Human Intestinal Absorption (HIA): | 0.028 | 20% Bioavailability (F20%): | 0.09 |
| 30% Bioavailability (F30%): | 0.926 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.021 | Plasma Protein Binding (PPB): | 94.62% |
| Volume Distribution (VD): | 0.47 | Fu: | 9.29% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.816 | CYP1A2-substrate: | 0.933 |
| CYP2C19-inhibitor: | 0.03 | CYP2C19-substrate: | 0.099 |
| CYP2C9-inhibitor: | 0.333 | CYP2C9-substrate: | 0.619 |
| CYP2D6-inhibitor: | 0.084 | CYP2D6-substrate: | 0.215 |
| CYP3A4-inhibitor: | 0.04 | CYP3A4-substrate: | 0.1 |
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ADMET: Excretion
| Clearance (CL): | 5.421 | Half-life (T1/2): | 0.882 |
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ADMET: Toxicity
| hERG Blockers: | 0.029 | Human Hepatotoxicity (H-HT): | 0.1 |
| Drug-inuced Liver Injury (DILI): | 0.951 | AMES Toxicity: | 0.064 |
| Rat Oral Acute Toxicity: | 0.099 | Maximum Recommended Daily Dose: | 0.647 |
| Skin Sensitization: | 0.926 | Carcinogencity: | 0.06 |
| Eye Corrosion: | 0.07 | Eye Irritation: | 0.939 |
| 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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