NPs Basic Information
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Name |
(Z)-6-[(2S,5S)-5-(1-hydroxyethyl)-5-methyloxolan-2-yl]-2,4-dimethylhept-5-enoic acid
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| Molecular Formula | C16H28O4 | |
| IUPAC Name* |
(Z)-6-[(2S,5S)-5-(1-hydroxyethyl)-5-methyloxolan-2-yl]-2,4-dimethylhept-5-enoic acid
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| SMILES |
CC(CC(C)C(=O)O)/C=C(/C)\[C@@H]1CC[C@@](O1)(C)C(C)O
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| InChI |
InChI=1S/C16H28O4/c1-10(9-12(3)15(18)19)8-11(2)14-6-7-16(5,20-14)13(4)17/h8,10,12-14,17H,6-7,9H2,1-5H3,(H,18,19)/b11-8-/t10?,12?,13?,14-,16-/m0/s1
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| InChIKey |
BVFQDPRIMUDOQZ-FMZUCOQQSA-N
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|
| Synonyms |
Asperic acid
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|
| CAS | NA | |
| PubChem CID | 101006397 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 284.39 | ALogp: | 2.8 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 20 | QED Weighted: | 0.728 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.709 | MDCK Permeability: | 0.00002790 |
| Pgp-inhibitor: | 0.013 | Pgp-substrate: | 0.231 |
| Human Intestinal Absorption (HIA): | 0.035 | 20% Bioavailability (F20%): | 0.005 |
| 30% Bioavailability (F30%): | 0.799 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.396 | Plasma Protein Binding (PPB): | 68.93% |
| Volume Distribution (VD): | 0.74 | Fu: | 10.71% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.013 | CYP1A2-substrate: | 0.262 |
| CYP2C19-inhibitor: | 0.014 | CYP2C19-substrate: | 0.868 |
| CYP2C9-inhibitor: | 0.005 | CYP2C9-substrate: | 0.504 |
| CYP2D6-inhibitor: | 0.009 | CYP2D6-substrate: | 0.299 |
| CYP3A4-inhibitor: | 0.015 | CYP3A4-substrate: | 0.175 |
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ADMET: Excretion
| Clearance (CL): | 11.383 | Half-life (T1/2): | 0.732 |
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ADMET: Toxicity
| hERG Blockers: | 0.012 | Human Hepatotoxicity (H-HT): | 0.566 |
| Drug-inuced Liver Injury (DILI): | 0.031 | AMES Toxicity: | 0.012 |
| Rat Oral Acute Toxicity: | 0.123 | Maximum Recommended Daily Dose: | 0.024 |
| Skin Sensitization: | 0.436 | Carcinogencity: | 0.173 |
| Eye Corrosion: | 0.04 | Eye Irritation: | 0.113 |
| Respiratory Toxicity: | 0.304 |
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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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