NPs Basic Information
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Name |
Talarolutin A
|
| Molecular Formula | C21H30O5 | |
| IUPAC Name* |
(1R,2S,5R,7S,10R,14R)-5-hydroxy-2,6,6,10,14-pentamethyl-11,13-dioxatetracyclo[8.8.0.02,7.012,17]octadec-12(17)-ene-3,16-dione
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| SMILES |
C[C@@H]1CC(=O)C2=C(O1)O[C@@]3(CC[C@@H]4[C@@]([C@H]3C2)(C(=O)C[C@H](C4(C)C)O)C)C
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| InChI |
InChI=1S/C21H30O5/c1-11-8-13(22)12-9-15-20(4,26-18(12)25-11)7-6-14-19(2,3)16(23)10-17(24)21(14,15)5/h11,14-16,23H,6-10H2,1-5H3/t11-,14+,15+,16-,20-,21+/m1/s1
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| InChIKey |
WNQOWPFARWIGAD-BXHXOAHLSA-N
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| Synonyms |
Talarolutin A; J3.580.494C
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|
| CAS | NA | |
| PubChem CID | 132529125 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 362.5 | ALogp: | 2.3 |
| HBD: | 1 | HBA: | 5 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 72.8 | Aromatic Rings: | 4 |
| Heavy Atoms: | 26 | QED Weighted: | 0.707 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.703 | MDCK Permeability: | 0.00005070 |
| Pgp-inhibitor: | 0.918 | Pgp-substrate: | 0.081 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.209 |
| 30% Bioavailability (F30%): | 0.957 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.958 | Plasma Protein Binding (PPB): | 60.49% |
| Volume Distribution (VD): | 0.561 | Fu: | 45.69% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.012 | CYP1A2-substrate: | 0.106 |
| CYP2C19-inhibitor: | 0.048 | CYP2C19-substrate: | 0.513 |
| CYP2C9-inhibitor: | 0.044 | CYP2C9-substrate: | 0.05 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.038 |
| CYP3A4-inhibitor: | 0.286 | CYP3A4-substrate: | 0.603 |
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ADMET: Excretion
| Clearance (CL): | 7.384 | Half-life (T1/2): | 0.33 |
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ADMET: Toxicity
| hERG Blockers: | 0.018 | Human Hepatotoxicity (H-HT): | 0.365 |
| Drug-inuced Liver Injury (DILI): | 0.151 | AMES Toxicity: | 0.021 |
| Rat Oral Acute Toxicity: | 0.971 | Maximum Recommended Daily Dose: | 0.969 |
| Skin Sensitization: | 0.566 | Carcinogencity: | 0.633 |
| Eye Corrosion: | 0.019 | Eye Irritation: | 0.05 |
| Respiratory Toxicity: | 0.978 |
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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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