NPs Basic Information
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Name |
Peniaphilone B
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| Molecular Formula | C19H25ClO6 | |
| IUPAC Name* |
5-chloro-7,8-dihydroxy-3-[3-hydroxy-3-(3-methyloxolan-2-yl)but-1-enyl]-7-methyl-8,8a-dihydro-1H-isochromen-6-one
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| SMILES |
CC1CCOC1C(C)(O)C=CC1=CC2=C(Cl)C(=O)C(C)(O)C(O)C2CO1
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| InChI |
InChI=1S/C19H25ClO6/c1-10-5-7-25-17(10)18(2,23)6-4-11-8-12-13(9-26-11)15(21)19(3,24)16(22)14(12)20/h4,6,8,10,13,15,17,21,23-24H,5,7,9H2,1-3H3/b6-4+/t10-,13+,15+,17-,18-,19+/m0/s1
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| InChIKey |
PJDCNSBNJSJJQM-NQOQVYFESA-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: | 384.86 | ALogp: | 1.4 |
| HBD: | 3 | HBA: | 6 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 96.2 | Aromatic Rings: | 3 |
| Heavy Atoms: | 26 | QED Weighted: | 0.688 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.871 | MDCK Permeability: | 0.00001960 |
| Pgp-inhibitor: | 0.006 | Pgp-substrate: | 0.797 |
| Human Intestinal Absorption (HIA): | 0.225 | 20% Bioavailability (F20%): | 0.869 |
| 30% Bioavailability (F30%): | 0.047 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.978 | Plasma Protein Binding (PPB): | 86.60% |
| Volume Distribution (VD): | 2.303 | Fu: | 7.27% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.005 | CYP1A2-substrate: | 0.22 |
| CYP2C19-inhibitor: | 0.015 | CYP2C19-substrate: | 0.786 |
| CYP2C9-inhibitor: | 0.005 | CYP2C9-substrate: | 0.032 |
| CYP2D6-inhibitor: | 0.001 | CYP2D6-substrate: | 0.034 |
| CYP3A4-inhibitor: | 0.234 | CYP3A4-substrate: | 0.55 |
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ADMET: Excretion
| Clearance (CL): | 3.592 | Half-life (T1/2): | 0.685 |
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ADMET: Toxicity
| hERG Blockers: | 0.02 | Human Hepatotoxicity (H-HT): | 0.097 |
| Drug-inuced Liver Injury (DILI): | 0.938 | AMES Toxicity: | 0.264 |
| Rat Oral Acute Toxicity: | 0.895 | Maximum Recommended Daily Dose: | 0.954 |
| Skin Sensitization: | 0.765 | Carcinogencity: | 0.559 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.013 |
| Respiratory Toxicity: | 0.971 |
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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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