NPs Basic Information
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Name |
19,20-Epoxycytochalasin C
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| Molecular Formula | C30H37NO7 | |
| IUPAC Name* |
[(1R,2S,6R,8S,10E,12R,13S,16R,17S)-17-benzyl-6,13-dihydroxy-6,8,14,15-tetramethyl-7,19-dioxo-4-oxa-18-azatetracyclo[10.7.0.01,16.03,5]nonadeca-10,14-dien-2-yl] acetate
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| SMILES |
C[C@H]1C/C=C/[C@H]2[C@@H](C(=C([C@@H]3[C@@]2([C@@H](C4C(O4)[C@@](C1=O)(C)O)OC(=O)C)C(=O)N[C@H]3CC5=CC=CC=C5)C)C)O
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| InChI |
InChI=1S/C30H37NO7/c1-15-10-9-13-20-23(33)17(3)16(2)22-21(14-19-11-7-6-8-12-19)31-28(35)30(20,22)27(37-18(4)32)24-26(38-24)29(5,36)25(15)34/h6-9,11-13,15,20-24,26-27,33,36H,10,14H2,1-5H3,(H,31,35)/b13-9+/t15-,20-,21-,22-,23+,24?,26?,27+,29-,30-/m0/s1
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| InChIKey |
ZOSGFLUFAVFHCM-WSRKEQNVSA-N
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| Synonyms |
19,20-Epoxycytochalasin C; [(1R,2S,6R,8S,10E,12R,13S,16R,17S)-17-benzyl-6,13-dihydroxy-6,8,14,15-tetramethyl-7,19-dioxo-4-oxa-18-azatetracyclo[10.7.0.01,16.03,5]nonadeca-10,14-dien-2-yl] acetate; 189351-79-9; J-012218
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| CAS | NA | |
| PubChem CID | 126456219 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 523.6 | ALogp: | 1.3 |
| HBD: | 3 | HBA: | 7 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 126.0 | Aromatic Rings: | 5 |
| Heavy Atoms: | 38 | QED Weighted: | 0.316 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.233 | MDCK Permeability: | 0.00004130 |
| Pgp-inhibitor: | 0.99 | Pgp-substrate: | 0.997 |
| Human Intestinal Absorption (HIA): | 0.571 | 20% Bioavailability (F20%): | 0.071 |
| 30% Bioavailability (F30%): | 0.615 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.104 | Plasma Protein Binding (PPB): | 95.82% |
| Volume Distribution (VD): | 1.252 | Fu: | 6.57% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.013 | CYP1A2-substrate: | 0.079 |
| CYP2C19-inhibitor: | 0.062 | CYP2C19-substrate: | 0.556 |
| CYP2C9-inhibitor: | 0.051 | CYP2C9-substrate: | 0.047 |
| CYP2D6-inhibitor: | 0.009 | CYP2D6-substrate: | 0.164 |
| CYP3A4-inhibitor: | 0.772 | CYP3A4-substrate: | 0.387 |
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ADMET: Excretion
| Clearance (CL): | 5.443 | Half-life (T1/2): | 0.326 |
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ADMET: Toxicity
| hERG Blockers: | 0.071 | Human Hepatotoxicity (H-HT): | 0.9 |
| Drug-inuced Liver Injury (DILI): | 0.926 | AMES Toxicity: | 0.013 |
| Rat Oral Acute Toxicity: | 0.514 | Maximum Recommended Daily Dose: | 0.806 |
| Skin Sensitization: | 0.073 | Carcinogencity: | 0.023 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.007 |
| Respiratory Toxicity: | 0.238 |
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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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