NPs Basic Information
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Name |
cytochalasin Z16
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| Molecular Formula | C28H33NO5 | |
| IUPAC Name* |
(1R,5E,7S,9S,11E,13S,16S,17S,18S)-18-benzyl-7,9,15,16-tetramethyl-2,4-dioxa-19-azatricyclo[11.7.0.01,17]icosa-5,11,14-triene-3,8,20-trione
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| SMILES |
C[C@H]1C/C=C/[C@H]2C=C([C@H]([C@@H]3[C@]2(C(=O)N[C@H]3CC4=CC=CC=C4)OC(=O)O/C=C/[C@@H](C1=O)C)C)C
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| InChI |
InChI=1S/C28H33NO5/c1-17-9-8-12-22-15-19(3)20(4)24-23(16-21-10-6-5-7-11-21)29-26(31)28(22,24)34-27(32)33-14-13-18(2)25(17)30/h5-8,10-15,17-18,20,22-24H,9,16H2,1-4H3,(H,29,31)/b12-8+,14-13+/t17-,18-,20+,22-,23-,24-,28+/m0/s1
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| InChIKey |
DDDUJNASCQCTDS-MXWWOFSUSA-N
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| Synonyms |
cytochalasin Z16; CHEBI:87839; Q27159973; (4E,6S,8S,10E,11aS,14S,14aS,15S,17aR)-15-benzyl-6,8,13,14-tetramethyl-9,11a,14,14a,15,16-hexahydro-2H-[1,3]dioxacyclotridecino[4,5-d]isoindole-2,7,17(6H,8H)-trione
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| CAS | NA | |
| PubChem CID | 44255028 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 463.6 | ALogp: | 5.0 |
| HBD: | 1 | HBA: | 5 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 81.7 | Aromatic Rings: | 4 |
| Heavy Atoms: | 34 | QED Weighted: | 0.483 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.661 | MDCK Permeability: | 0.00005230 |
| Pgp-inhibitor: | 0.992 | Pgp-substrate: | 0.029 |
| Human Intestinal Absorption (HIA): | 0.197 | 20% Bioavailability (F20%): | 0.187 |
| 30% Bioavailability (F30%): | 0.98 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.904 | Plasma Protein Binding (PPB): | 98.20% |
| Volume Distribution (VD): | 1.25 | Fu: | 2.96% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.177 | CYP1A2-substrate: | 0.197 |
| CYP2C19-inhibitor: | 0.925 | CYP2C19-substrate: | 0.189 |
| CYP2C9-inhibitor: | 0.861 | CYP2C9-substrate: | 0.054 |
| CYP2D6-inhibitor: | 0.784 | CYP2D6-substrate: | 0.416 |
| CYP3A4-inhibitor: | 0.957 | CYP3A4-substrate: | 0.359 |
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ADMET: Excretion
| Clearance (CL): | 9.618 | Half-life (T1/2): | 0.112 |
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ADMET: Toxicity
| hERG Blockers: | 0.13 | Human Hepatotoxicity (H-HT): | 0.663 |
| Drug-inuced Liver Injury (DILI): | 0.114 | AMES Toxicity: | 0.185 |
| Rat Oral Acute Toxicity: | 0.843 | Maximum Recommended Daily Dose: | 0.967 |
| Skin Sensitization: | 0.52 | Carcinogencity: | 0.165 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.015 |
| Respiratory Toxicity: | 0.975 |
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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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