NPs Basic Information
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Name |
3-O-methyl-epimacowine
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| Molecular Formula | C17H21NO3 | |
| IUPAC Name* |
(1S,10R,12S)-4,12-dimethoxy-9-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6,13-tetraen-5-ol
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|
| SMILES |
CO[C@H]1C[C@@H]2[C@@]3(CCN2CC4=CC(=C(C=C43)OC)O)C=C1
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|
| InChI |
InChI=1S/C17H21NO3/c1-20-12-3-4-17-5-6-18(16(17)8-12)10-11-7-14(19)15(21-2)9-13(11)17/h3-4,7,9,12,16,19H,5-6,8,10H2,1-2H3/t12-,16-,17-/m1/s1
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|
| InChIKey |
LJYZWRHUXSEXAW-CSMYWGQOSA-N
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|
| Synonyms |
3-O-methyl-epimacowine
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|
| CAS | NA | |
| PubChem CID | 102125340 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 287.35 | ALogp: | 2.0 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 41.9 | Aromatic Rings: | 4 |
| Heavy Atoms: | 21 | QED Weighted: | 0.849 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.677 | MDCK Permeability: | 0.00001650 |
| Pgp-inhibitor: | 0.006 | Pgp-substrate: | 0.914 |
| Human Intestinal Absorption (HIA): | 0.017 | 20% Bioavailability (F20%): | 0.009 |
| 30% Bioavailability (F30%): | 0.932 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.99 | Plasma Protein Binding (PPB): | 29.47% |
| Volume Distribution (VD): | 2.735 | Fu: | 64.58% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.049 | CYP1A2-substrate: | 0.672 |
| CYP2C19-inhibitor: | 0.039 | CYP2C19-substrate: | 0.863 |
| CYP2C9-inhibitor: | 0.034 | CYP2C9-substrate: | 0.433 |
| CYP2D6-inhibitor: | 0.407 | CYP2D6-substrate: | 0.864 |
| CYP3A4-inhibitor: | 0.172 | CYP3A4-substrate: | 0.677 |
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ADMET: Excretion
| Clearance (CL): | 15.509 | Half-life (T1/2): | 0.713 |
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ADMET: Toxicity
| hERG Blockers: | 0.258 | Human Hepatotoxicity (H-HT): | 0.433 |
| Drug-inuced Liver Injury (DILI): | 0.131 | AMES Toxicity: | 0.118 |
| Rat Oral Acute Toxicity: | 0.383 | Maximum Recommended Daily Dose: | 0.934 |
| Skin Sensitization: | 0.117 | Carcinogencity: | 0.822 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.013 |
| Respiratory Toxicity: | 0.882 |
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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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