NPs Basic Information
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Name |
3alpha-Hydroxytauranin
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| Molecular Formula | C22H30O5 | |
| IUPAC Name* |
2-[[(1S,4aR,6R,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-3-hydroxy-5-(hydroxymethyl)cyclohexa-2,5-diene-1,4-dione
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| SMILES |
C[C@]12CC[C@H](C([C@@H]1CCC(=C)[C@@H]2CC3=C(C(=O)C(=CC3=O)CO)O)(C)C)O
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| InChI |
InChI=1S/C22H30O5/c1-12-5-6-17-21(2,3)18(25)7-8-22(17,4)15(12)10-14-16(24)9-13(11-23)19(26)20(14)27/h9,15,17-18,23,25,27H,1,5-8,10-11H2,2-4H3/t15-,17-,18+,22+/m0/s1
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| InChIKey |
BJEQCQQYHRYXQG-CTWQGKMFSA-N
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| Synonyms |
3alpha-Hydroxytauranin; 1012335-00-0
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|
| CAS | NA | |
| PubChem CID | 24800191 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 374.5 | ALogp: | 2.9 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 94.8 | Aromatic Rings: | 3 |
| Heavy Atoms: | 27 | QED Weighted: | 0.516 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.434 | MDCK Permeability: | 0.00000513 |
| Pgp-inhibitor: | 0.142 | Pgp-substrate: | 0.723 |
| Human Intestinal Absorption (HIA): | 0.012 | 20% Bioavailability (F20%): | 0.96 |
| 30% Bioavailability (F30%): | 0.534 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.038 | Plasma Protein Binding (PPB): | 97.51% |
| Volume Distribution (VD): | 1.839 | Fu: | 2.50% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.075 | CYP1A2-substrate: | 0.347 |
| CYP2C19-inhibitor: | 0.054 | CYP2C19-substrate: | 0.303 |
| CYP2C9-inhibitor: | 0.374 | CYP2C9-substrate: | 0.82 |
| CYP2D6-inhibitor: | 0.112 | CYP2D6-substrate: | 0.254 |
| CYP3A4-inhibitor: | 0.125 | CYP3A4-substrate: | 0.192 |
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ADMET: Excretion
| Clearance (CL): | 10.207 | Half-life (T1/2): | 0.691 |
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ADMET: Toxicity
| hERG Blockers: | 0.009 | Human Hepatotoxicity (H-HT): | 0.071 |
| Drug-inuced Liver Injury (DILI): | 0.025 | AMES Toxicity: | 0.237 |
| Rat Oral Acute Toxicity: | 0.182 | Maximum Recommended Daily Dose: | 0.931 |
| Skin Sensitization: | 0.855 | Carcinogencity: | 0.024 |
| Eye Corrosion: | 0.009 | Eye Irritation: | 0.894 |
| Respiratory Toxicity: | 0.958 |
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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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