NPs Basic Information
|
Name |
penicophenone B
|
| Molecular Formula | C18H20O6 | |
| IUPAC Name* |
1-[2,4-dihydroxy-3-[(4-hydroxy-2,5-dimethoxyphenyl)methyl]-5-methylphenyl]ethanone
|
|
| SMILES |
COc1cc(Cc2c(O)c(C)cc(C(C)=O)c2O)c(OC)cc1O
|
|
| InChI |
InChI=1S/C18H20O6/c1-9-5-12(10(2)19)18(22)13(17(9)21)6-11-7-16(24-4)14(20)8-15(11)23-3/h5,7-8,20-22H,6H2,1-4H3
|
|
| InChIKey |
MPKMTYGPQBPDNO-UHFFFAOYSA-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: | 332.35 | ALogp: | 2.9 |
| HBD: | 3 | HBA: | 6 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 96.2 | Aromatic Rings: | 2 |
| Heavy Atoms: | 24 | QED Weighted: | 0.722 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.966 | MDCK Permeability: | 0.00000989 |
| Pgp-inhibitor: | 0.048 | Pgp-substrate: | 0.623 |
| Human Intestinal Absorption (HIA): | 0.022 | 20% Bioavailability (F20%): | 0.105 |
| 30% Bioavailability (F30%): | 0.012 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.009 | Plasma Protein Binding (PPB): | 97.63% |
| Volume Distribution (VD): | 0.358 | Fu: | 3.96% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.351 | CYP1A2-substrate: | 0.953 |
| CYP2C19-inhibitor: | 0.217 | CYP2C19-substrate: | 0.318 |
| CYP2C9-inhibitor: | 0.521 | CYP2C9-substrate: | 0.71 |
| CYP2D6-inhibitor: | 0.232 | CYP2D6-substrate: | 0.712 |
| CYP3A4-inhibitor: | 0.161 | CYP3A4-substrate: | 0.448 |
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ADMET: Excretion
| Clearance (CL): | 13.222 | Half-life (T1/2): | 0.871 |
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ADMET: Toxicity
| hERG Blockers: | 0.063 | Human Hepatotoxicity (H-HT): | 0.172 |
| Drug-inuced Liver Injury (DILI): | 0.517 | AMES Toxicity: | 0.043 |
| Rat Oral Acute Toxicity: | 0.172 | Maximum Recommended Daily Dose: | 0.356 |
| Skin Sensitization: | 0.921 | Carcinogencity: | 0.055 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.884 |
| Respiratory Toxicity: | 0.2 |
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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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