NPs Basic Information
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Name |
Isomethylmeleagrin G
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| Molecular Formula | C31H34N6O9 | |
| IUPAC Name* |
3-[4-[[11-hydroxy-2-methoxy-9-(2-methylbut-3-en-2-yl)-12,16-dioxo-2,13,15-triazatetracyclo[7.7.0.01,13.03,8]hexadeca-3,5,7,10-tetraen-14-ylidene]methyl]imidazol-1-yl]-4-[(1-methoxy-1-oxopropan-2-yl)amino]-4-oxobutanoicacid
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| SMILES |
C=CC(C)(C)C12C=C(O)C(=O)N3C(=Cc4cn(C(CC(=O)O)C(=O)NC(C)C(=O)OC)cn4)C(=O)NC31N(OC)c1ccccc12
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| InChI |
InChI=1S/C31H34N6O9/c1-7-29(3,4)30-14-23(38)27(43)36-22(26(42)34-31(30,36)37(46-6)20-11-9-8-10-19(20)30)12-18-15-35(16-32-18)21(13-24(39)40)25(41)33-17(2)28(44)45-5/h7-12,14-17,21,38H,1,13H2,2-6H3,(H,33,41)(H,34,42)(H,39,40)/b22-12-/t17-,21-,30-,31-/m0/s1
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| InChIKey |
BVMHSPRCXOGNDX-VAFSWQGLSA-N
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| 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: | 634.65 | ALogp: | 1.5 |
| HBD: | 4 | HBA: | 11 |
| Rotatable Bonds: | 10 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 192.6 | Aromatic Rings: | 5 |
| Heavy Atoms: | 46 | QED Weighted: | 0.17 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.757 | MDCK Permeability: | 0.00001550 |
| Pgp-inhibitor: | 0.013 | Pgp-substrate: | 0.417 |
| Human Intestinal Absorption (HIA): | 0.96 | 20% Bioavailability (F20%): | 0.997 |
| 30% Bioavailability (F30%): | 0.99 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.047 | Plasma Protein Binding (PPB): | 41.41% |
| Volume Distribution (VD): | 0.154 | Fu: | 64.90% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.004 | CYP1A2-substrate: | 0.305 |
| CYP2C19-inhibitor: | 0.065 | CYP2C19-substrate: | 0.058 |
| CYP2C9-inhibitor: | 0.175 | CYP2C9-substrate: | 0.793 |
| CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.094 |
| CYP3A4-inhibitor: | 0.781 | CYP3A4-substrate: | 0.949 |
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ADMET: Excretion
| Clearance (CL): | 5.33 | Half-life (T1/2): | 0.318 |
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ADMET: Toxicity
| hERG Blockers: | 0 | Human Hepatotoxicity (H-HT): | 0.195 |
| Drug-inuced Liver Injury (DILI): | 0.988 | AMES Toxicity: | 0.228 |
| Rat Oral Acute Toxicity: | 0.129 | Maximum Recommended Daily Dose: | 0.041 |
| Skin Sensitization: | 0.549 | Carcinogencity: | 0.497 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.012 |
| Respiratory Toxicity: | 0.825 |
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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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