NPs Basic Information
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Name |
Penochalasin A1
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| Molecular Formula | C33H35N3O4 | |
| IUPAC Name* |
(2R,5S,6R,7S,8R,10S,11R,12E,15S,16E)-5-(1H-indol-3-ylmethyl)-7,8,15,17-tetramethyl-9-oxa-4,23-diazapentacyclo[18.2.1.02,6.02,11.08,10]tricosa-1(22),12,16,20-tetraene-3,18,19-trione
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| SMILES |
C[C@H]\1C/C=C/[C@H]2[C@H]3[C@](O3)([C@H]([C@@H]4[C@@]2(C5=CC=C(N5)C(=O)C(=O)/C(=C1)/C)C(=O)N[C@H]4CC6=CNC7=CC=CC=C76)C)C
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| InChI |
InChI=1S/C33H35N3O4/c1-17-8-7-10-22-30-32(4,40-30)19(3)27-25(15-20-16-34-23-11-6-5-9-21(20)23)36-31(39)33(22,27)26-13-12-24(35-26)29(38)28(37)18(2)14-17/h5-7,9-14,16-17,19,22,25,27,30,34-35H,8,15H2,1-4H3,(H,36,39)/b10-7+,18-14+/t17-,19-,22-,25-,27-,30-,32+,33+/m0/s1
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| InChIKey |
VOLUCNCCBUTEQO-KOHYOEEMSA-N
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| Synonyms |
Penochalasin A1; CHEMBL505879; Q15426991
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| CAS | NA | |
| PubChem CID | 44575229 | |
| ChEMBL ID | CHEMBL505879 |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 537.6 | ALogp: | 4.6 |
| HBD: | 3 | HBA: | 4 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 107.0 | Aromatic Rings: | 7 |
| Heavy Atoms: | 40 | QED Weighted: | 0.237 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.004 | MDCK Permeability: | 0.00000733 |
| Pgp-inhibitor: | 0.999 | Pgp-substrate: | 0.08 |
| Human Intestinal Absorption (HIA): | 0.013 | 20% Bioavailability (F20%): | 0.051 |
| 30% Bioavailability (F30%): | 0.083 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.026 | Plasma Protein Binding (PPB): | 99.97% |
| Volume Distribution (VD): | 0.39 | Fu: | 2.04% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.144 | CYP1A2-substrate: | 0.252 |
| CYP2C19-inhibitor: | 0.806 | CYP2C19-substrate: | 0.199 |
| CYP2C9-inhibitor: | 0.871 | CYP2C9-substrate: | 0.305 |
| CYP2D6-inhibitor: | 0.289 | CYP2D6-substrate: | 0.188 |
| CYP3A4-inhibitor: | 0.952 | CYP3A4-substrate: | 0.241 |
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ADMET: Excretion
| Clearance (CL): | 3.564 | Half-life (T1/2): | 0.182 |
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ADMET: Toxicity
| hERG Blockers: | 0.294 | Human Hepatotoxicity (H-HT): | 0.801 |
| Drug-inuced Liver Injury (DILI): | 0.861 | AMES Toxicity: | 0.583 |
| Rat Oral Acute Toxicity: | 0.889 | Maximum Recommended Daily Dose: | 0.97 |
| Skin Sensitization: | 0.082 | Carcinogencity: | 0.064 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.008 |
| Respiratory Toxicity: | 0.969 |
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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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