NPs Basic Information
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Name |
(3R,4S,7S,8S,10R,12S,13R,14S,21R,28S)-4-ethenyl-21-hydroxy-4,6,8,10,12-pentamethyl-15,23-dioxa-25-azaheptacyclo[19.2.2.216,19.13,7.01,22.08,13.014,28]octacosa-5,16(27),17,19(26)-tetraene-2,24-dione
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| Molecular Formula | C32H39NO5 | |
| IUPAC Name* |
(3R,4S,7S,8S,10R,12S,13R,14S,21R,28S)-4-ethenyl-21-hydroxy-4,6,8,10,12-pentamethyl-15,23-dioxa-25-azaheptacyclo[19.2.2.216,19.13,7.01,22.08,13.014,28]octacosa-5,16(27),17,19(26)-tetraene-2,24-dione
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| SMILES |
C[C@@H]1C[C@@H]([C@H]2[C@@H]3[C@H]4[C@H]([C@@]2(C1)C)C(=C[C@]([C@@H]4C(=O)C56C(O5)[C@](CC7=CC=C(O3)C=C7)(NC6=O)O)(C)C=C)C)C
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| InChI |
InChI=1S/C32H39NO5/c1-7-29(5)14-18(4)22-21-24(29)26(34)32-27(38-32)31(36,33-28(32)35)15-19-8-10-20(11-9-19)37-25(21)23-17(3)12-16(2)13-30(22,23)6/h7-11,14,16-17,21-25,27,36H,1,12-13,15H2,2-6H3,(H,33,35)/t16-,17+,21+,22-,23+,24+,25+,27?,29+,30+,31-,32?/m1/s1
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| InChIKey |
RBSWEDAZIYCYBW-HRSKXZGFSA-N
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| Synonyms |
GKK1032C
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| CAS | NA | |
| PubChem CID | 145720691 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 517.7 | ALogp: | 5.3 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 88.2 | Aromatic Rings: | 8 |
| Heavy Atoms: | 38 | QED Weighted: | 0.318 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.265 | MDCK Permeability: | 0.00002200 |
| Pgp-inhibitor: | 0.983 | Pgp-substrate: | 0.441 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.011 |
| 30% Bioavailability (F30%): | 0.127 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.882 | Plasma Protein Binding (PPB): | 92.59% |
| Volume Distribution (VD): | 1.99 | Fu: | 5.52% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.044 | CYP1A2-substrate: | 0.803 |
| CYP2C19-inhibitor: | 0.677 | CYP2C19-substrate: | 0.834 |
| CYP2C9-inhibitor: | 0.524 | CYP2C9-substrate: | 0.023 |
| CYP2D6-inhibitor: | 0.236 | CYP2D6-substrate: | 0.058 |
| CYP3A4-inhibitor: | 0.984 | CYP3A4-substrate: | 0.884 |
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ADMET: Excretion
| Clearance (CL): | 11.74 | Half-life (T1/2): | 0.306 |
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ADMET: Toxicity
| hERG Blockers: | 0.095 | Human Hepatotoxicity (H-HT): | 0.412 |
| Drug-inuced Liver Injury (DILI): | 0.852 | AMES Toxicity: | 0.144 |
| Rat Oral Acute Toxicity: | 0.93 | Maximum Recommended Daily Dose: | 0.952 |
| Skin Sensitization: | 0.169 | Carcinogencity: | 0.286 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.007 |
| Respiratory Toxicity: | 0.948 |
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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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