NPs Basic Information
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Name |
Hymenosetin
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| Molecular Formula | C23H33NO4 | |
| IUPAC Name* |
(3E,5S)-3-[[(1S,2R,4aS,6R,8aR)-1,3,6-trimethyl-2-[(E)-prop-1-enyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-hydroxymethylidene]-5-[(1R)-1-hydroxyethyl]pyrrolidine-2,4-dione
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| SMILES |
C/C=C/[C@@H]1C(=C[C@@H]2C[C@@H](CC[C@H]2[C@]1(C)/C(=C\3/C(=O)[C@@H](NC3=O)[C@@H](C)O)/O)C)C
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| InChI |
InChI=1S/C23H33NO4/c1-6-7-16-13(3)11-15-10-12(2)8-9-17(15)23(16,5)21(27)18-20(26)19(14(4)25)24-22(18)28/h6-7,11-12,14-17,19,25,27H,8-10H2,1-5H3,(H,24,28)/b7-6+,21-18+/t12-,14-,15+,16-,17-,19+,23-/m1/s1
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| InChIKey |
SAVBYHHROQZLEY-IONFRVELSA-N
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| Synonyms |
Hymenosetin
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| CAS | NA | |
| PubChem CID | 76900285 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 387.5 | ALogp: | 4.3 |
| HBD: | 3 | HBA: | 4 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 86.6 | Aromatic Rings: | 3 |
| Heavy Atoms: | 28 | QED Weighted: | 0.293 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.03 | MDCK Permeability: | 0.00000782 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.788 |
| Human Intestinal Absorption (HIA): | 0.06 | 20% Bioavailability (F20%): | 0.472 |
| 30% Bioavailability (F30%): | 0.016 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.018 | Plasma Protein Binding (PPB): | 98.32% |
| Volume Distribution (VD): | 1.446 | Fu: | 4.03% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.649 | CYP1A2-substrate: | 0.789 |
| CYP2C19-inhibitor: | 0.352 | CYP2C19-substrate: | 0.371 |
| CYP2C9-inhibitor: | 0.882 | CYP2C9-substrate: | 0.913 |
| CYP2D6-inhibitor: | 0.829 | CYP2D6-substrate: | 0.168 |
| CYP3A4-inhibitor: | 0.778 | CYP3A4-substrate: | 0.292 |
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ADMET: Excretion
| Clearance (CL): | 1.911 | Half-life (T1/2): | 0.508 |
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ADMET: Toxicity
| hERG Blockers: | 0.01 | Human Hepatotoxicity (H-HT): | 0.718 |
| Drug-inuced Liver Injury (DILI): | 0.933 | AMES Toxicity: | 0.005 |
| Rat Oral Acute Toxicity: | 0.624 | Maximum Recommended Daily Dose: | 0.321 |
| Skin Sensitization: | 0.12 | Carcinogencity: | 0.012 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.013 |
| Respiratory Toxicity: | 0.946 |
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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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