NPs Basic Information
|
Name |
Peniaphilone F
|
| Molecular Formula | C19H26O5 | |
| IUPAC Name* |
7,8-dihydroxy-3-[5-(hydroxymethyl)-3-methylhepta-1,3-dienyl]-7-methyl-8,8a-dihydro-1H-isochromen-6-one
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| SMILES |
CCC(C=C(C)C=CC1=CC2=CC(=O)C(C)(O)C(O)C2CO1)CO
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|
| InChI |
InChI=1S/C19H26O5/c1-4-13(10-20)7-12(2)5-6-15-8-14-9-17(21)19(3,23)18(22)16(14)11-24-15/h5-9,13,16,18,20,22-23H,4,10-11H2,1-3H3/b6-5+,12-7+/t13-,16-,18+,19-/m0/s1
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|
| InChIKey |
URCCDCSAXOGLRB-VCRSJDIFSA-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: | 334.41 | ALogp: | 1.7 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 87.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 24 | QED Weighted: | 0.671 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.874 | MDCK Permeability: | 0.00002280 |
| Pgp-inhibitor: | 0.018 | Pgp-substrate: | 0.639 |
| Human Intestinal Absorption (HIA): | 0.826 | 20% Bioavailability (F20%): | 0.772 |
| 30% Bioavailability (F30%): | 0.057 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.974 | Plasma Protein Binding (PPB): | 74.06% |
| Volume Distribution (VD): | 1.19 | Fu: | 21.37% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.024 | CYP1A2-substrate: | 0.101 |
| CYP2C19-inhibitor: | 0.025 | CYP2C19-substrate: | 0.855 |
| CYP2C9-inhibitor: | 0.015 | CYP2C9-substrate: | 0.062 |
| CYP2D6-inhibitor: | 0.011 | CYP2D6-substrate: | 0.085 |
| CYP3A4-inhibitor: | 0.201 | CYP3A4-substrate: | 0.798 |
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ADMET: Excretion
| Clearance (CL): | 4.294 | Half-life (T1/2): | 0.914 |
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ADMET: Toxicity
| hERG Blockers: | 0.052 | Human Hepatotoxicity (H-HT): | 0.813 |
| Drug-inuced Liver Injury (DILI): | 0.481 | AMES Toxicity: | 0.35 |
| Rat Oral Acute Toxicity: | 0.84 | Maximum Recommended Daily Dose: | 0.98 |
| Skin Sensitization: | 0.948 | Carcinogencity: | 0.641 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.032 |
| Respiratory Toxicity: | 0.887 |
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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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