NPs Basic Information
|
Name |
Stachyline E
|
| Molecular Formula | C13H18O5 | |
| IUPAC Name* |
2-[4-(2,3-dihydroxy-3-methylbutoxy)phenyl]aceticacid
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|
| SMILES |
CC(C)(O)C(O)COc1ccc(CC(=O)O)cc1
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|
| InChI |
InChI=1S/C13H18O5/c1-13(2,17)11(14)8-18-10-5-3-9(4-6-10)7-12(15)16/h3-6,11,14,17H,7-8H2,1-2H3,(H,15,16)/t11-/m0/s1
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|
| InChIKey |
ZZVAFINHVIXFPI-NSHDSACASA-N
|
|
| Synonyms |
NA
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|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 254.28 | ALogp: | 0.8 |
| HBD: | 3 | HBA: | 4 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 87.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 18 | QED Weighted: | 0.711 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.184 | MDCK Permeability: | 0.00066541 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.031 |
| Human Intestinal Absorption (HIA): | 0.024 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.01 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.285 | Plasma Protein Binding (PPB): | 73.63% |
| Volume Distribution (VD): | 0.145 | Fu: | 28.86% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.036 | CYP1A2-substrate: | 0.049 |
| CYP2C19-inhibitor: | 0.022 | CYP2C19-substrate: | 0.298 |
| CYP2C9-inhibitor: | 0.021 | CYP2C9-substrate: | 0.957 |
| CYP2D6-inhibitor: | 0.012 | CYP2D6-substrate: | 0.292 |
| CYP3A4-inhibitor: | 0.007 | CYP3A4-substrate: | 0.13 |
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ADMET: Excretion
| Clearance (CL): | 6.812 | Half-life (T1/2): | 0.796 |
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ADMET: Toxicity
| hERG Blockers: | 0.032 | Human Hepatotoxicity (H-HT): | 0.098 |
| Drug-inuced Liver Injury (DILI): | 0.875 | AMES Toxicity: | 0.077 |
| Rat Oral Acute Toxicity: | 0.027 | Maximum Recommended Daily Dose: | 0.007 |
| Skin Sensitization: | 0.089 | Carcinogencity: | 0.262 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.034 |
| Respiratory Toxicity: | 0.006 |
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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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