NPs Basic Information
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Name |
14-deoxymacrosphelide C
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| Molecular Formula | C16H22O6 | |
| IUPAC Name* |
(4S,7E,10S,13E,16S)-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione
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| SMILES |
C[C@H]1C/C=C/C(=O)O[C@H](C/C=C/C(=O)O[C@H](CC(=O)O1)C)C
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|
| InChI |
InChI=1S/C16H22O6/c1-11-6-4-9-15(18)22-13(3)10-16(19)21-12(2)7-5-8-14(17)20-11/h4-5,8-9,11-13H,6-7,10H2,1-3H3/b8-5+,9-4+/t11-,12-,13-/m0/s1
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| InChIKey |
DDFFUOPVHNPKKO-VQAMEPPFSA-N
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|
| Synonyms |
14-deoxymacrosphelide C; SCHEMBL14418873
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|
| CAS | NA | |
| PubChem CID | 9972658 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 310.34 | ALogp: | 2.5 |
| HBD: | 0 | HBA: | 6 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 78.9 | Aromatic Rings: | 1 |
| Heavy Atoms: | 22 | QED Weighted: | 0.505 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.536 | MDCK Permeability: | 0.00006360 |
| Pgp-inhibitor: | 0.627 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.091 |
| 30% Bioavailability (F30%): | 0.994 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.908 | Plasma Protein Binding (PPB): | 41.93% |
| Volume Distribution (VD): | 0.592 | Fu: | 32.77% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.028 | CYP1A2-substrate: | 0.034 |
| CYP2C19-inhibitor: | 0.018 | CYP2C19-substrate: | 0.06 |
| CYP2C9-inhibitor: | 0.008 | CYP2C9-substrate: | 0.113 |
| CYP2D6-inhibitor: | 0.023 | CYP2D6-substrate: | 0.11 |
| CYP3A4-inhibitor: | 0.37 | CYP3A4-substrate: | 0.231 |
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ADMET: Excretion
| Clearance (CL): | 14.809 | Half-life (T1/2): | 0.854 |
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ADMET: Toxicity
| hERG Blockers: | 0.004 | Human Hepatotoxicity (H-HT): | 0.145 |
| Drug-inuced Liver Injury (DILI): | 0.784 | AMES Toxicity: | 0.976 |
| Rat Oral Acute Toxicity: | 0.019 | Maximum Recommended Daily Dose: | 0.146 |
| Skin Sensitization: | 0.922 | Carcinogencity: | 0.922 |
| Eye Corrosion: | 1 | Eye Irritation: | 0.945 |
| Respiratory Toxicity: | 0.049 |
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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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