NPs Basic Information
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Name |
(-)-(2R,3R,4aR)-altenuene-3-acetoxy ester
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| Molecular Formula | C17H18O7 | |
| IUPAC Name* |
[(2R,3R,4aR)-2,7-dihydroxy-9-methoxy-4a-methyl-6-oxo-3,4-dihydro-2H-benzo[c]chromen-3-yl] acetate
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| SMILES |
CC(=O)O[C@@H]1C[C@@]2(C(=C[C@H]1O)C3=C(C(=CC(=C3)OC)O)C(=O)O2)C
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| InChI |
InChI=1S/C17H18O7/c1-8(18)23-14-7-17(2)11(6-12(14)19)10-4-9(22-3)5-13(20)15(10)16(21)24-17/h4-6,12,14,19-20H,7H2,1-3H3/t12-,14-,17-/m1/s1
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| InChIKey |
NRCQFDXVYVENDF-SUYBPPKGSA-N
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| Synonyms |
(-)-(2R,3R,4aR)-altenuene-3-acetoxy ester
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|
| CAS | NA | |
| PubChem CID | 139588595 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 334.3 | ALogp: | 1.3 |
| HBD: | 2 | HBA: | 7 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 102.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 24 | QED Weighted: | 0.797 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.776 | MDCK Permeability: | 0.00003210 |
| Pgp-inhibitor: | 0.012 | Pgp-substrate: | 0.013 |
| Human Intestinal Absorption (HIA): | 0.162 | 20% Bioavailability (F20%): | 0.106 |
| 30% Bioavailability (F30%): | 0.692 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.735 | Plasma Protein Binding (PPB): | 82.85% |
| Volume Distribution (VD): | 0.614 | Fu: | 24.27% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.443 | CYP1A2-substrate: | 0.411 |
| CYP2C19-inhibitor: | 0.206 | CYP2C19-substrate: | 0.51 |
| CYP2C9-inhibitor: | 0.267 | CYP2C9-substrate: | 0.88 |
| CYP2D6-inhibitor: | 0.126 | CYP2D6-substrate: | 0.523 |
| CYP3A4-inhibitor: | 0.563 | CYP3A4-substrate: | 0.324 |
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ADMET: Excretion
| Clearance (CL): | 6.145 | Half-life (T1/2): | 0.781 |
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ADMET: Toxicity
| hERG Blockers: | 0.008 | Human Hepatotoxicity (H-HT): | 0.421 |
| Drug-inuced Liver Injury (DILI): | 0.897 | AMES Toxicity: | 0.037 |
| Rat Oral Acute Toxicity: | 0.492 | Maximum Recommended Daily Dose: | 0.867 |
| Skin Sensitization: | 0.056 | Carcinogencity: | 0.091 |
| Eye Corrosion: | 0.006 | Eye Irritation: | 0.185 |
| Respiratory Toxicity: | 0.131 |
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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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