NPs Basic Information
|
Name |
(+)-acrozine C
|
| Molecular Formula | C16H19N3O4 | |
| IUPAC Name* |
(3S,6S)-3-(1H-indol-3-ylmethyl)-1,3-dimethoxy-6-methylpiperazine-2,5-dione
|
|
| SMILES |
C[C@H]1C(=O)N[C@@](C(=O)N1OC)(CC2=CNC3=CC=CC=C32)OC
|
|
| InChI |
InChI=1S/C16H19N3O4/c1-10-14(20)18-16(22-2,15(21)19(10)23-3)8-11-9-17-13-7-5-4-6-12(11)13/h4-7,9-10,17H,8H2,1-3H3,(H,18,20)/t10-,16-/m0/s1
|
|
| InChIKey |
OZHUNWPUOSMOEE-QFYYESIMSA-N
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|
| Synonyms |
(+)-acrozine C
|
|
| CAS | NA | |
| PubChem CID | 156582032 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 317.34 | ALogp: | 1.2 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 83.7 | Aromatic Rings: | 3 |
| Heavy Atoms: | 23 | QED Weighted: | 0.892 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.855 | MDCK Permeability: | 0.00001720 |
| Pgp-inhibitor: | 0.012 | Pgp-substrate: | 0.096 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.05 |
| 30% Bioavailability (F30%): | 0.968 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.663 | Plasma Protein Binding (PPB): | 44.72% |
| Volume Distribution (VD): | 0.807 | Fu: | 60.05% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.031 | CYP1A2-substrate: | 0.952 |
| CYP2C19-inhibitor: | 0.387 | CYP2C19-substrate: | 0.769 |
| CYP2C9-inhibitor: | 0.128 | CYP2C9-substrate: | 0.299 |
| CYP2D6-inhibitor: | 0.01 | CYP2D6-substrate: | 0.13 |
| CYP3A4-inhibitor: | 0.15 | CYP3A4-substrate: | 0.924 |
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ADMET: Excretion
| Clearance (CL): | 8.322 | Half-life (T1/2): | 0.677 |
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ADMET: Toxicity
| hERG Blockers: | 0.006 | Human Hepatotoxicity (H-HT): | 0.25 |
| Drug-inuced Liver Injury (DILI): | 0.97 | AMES Toxicity: | 0.073 |
| Rat Oral Acute Toxicity: | 0.4 | Maximum Recommended Daily Dose: | 0.412 |
| Skin Sensitization: | 0.412 | Carcinogencity: | 0.132 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.01 |
| Respiratory Toxicity: | 0.027 |
