NPs Basic Information
|
Name |
Macrosphelide A or isomer
|
| Molecular Formula | C16H22O8 | |
| IUPAC Name* |
9,15-dihydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione
|
|
| SMILES |
CC1CC(=O)OC(C)C(O)C=CC(=O)OC(C)C(O)C=CC(=O)O1
|
|
| InChI |
InChI=1S/C16H22O8/c1-9-8-16(21)24-11(3)13(18)5-7-15(20)23-10(2)12(17)4-6-14(19)22-9/h4-7,9-13,17-18H,8H2,1-3H3/b6-4+,7-5+
|
|
| InChIKey |
MJMMUATWVTYSFD-YDFGWWAZSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
NPs Physi-Chem Properties
| Molecular Weight: | 342.34 | ALogp: | 0.0 |
| HBD: | 2 | HBA: | 8 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 119.4 | Aromatic Rings: | 1 |
| Heavy Atoms: | 24 | QED Weighted: | 0.48 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.458 | MDCK Permeability: | 0.00006240 |
| Pgp-inhibitor: | 0.997 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.005 |
| 30% Bioavailability (F30%): | 0.98 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.904 | Plasma Protein Binding (PPB): | 49.88% |
| Volume Distribution (VD): | 0.305 | Fu: | 49.43% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.005 | CYP1A2-substrate: | 0.062 |
| CYP2C19-inhibitor: | 0.014 | CYP2C19-substrate: | 0.054 |
| CYP2C9-inhibitor: | 0.005 | CYP2C9-substrate: | 0.245 |
| CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.137 |
| CYP3A4-inhibitor: | 0.032 | CYP3A4-substrate: | 0.268 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 7.677 | Half-life (T1/2): | 0.949 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.002 | Human Hepatotoxicity (H-HT): | 0.115 |
| Drug-inuced Liver Injury (DILI): | 0.866 | AMES Toxicity: | 0.098 |
| Rat Oral Acute Toxicity: | 0.044 | Maximum Recommended Daily Dose: | 0.11 |
| Skin Sensitization: | 0.239 | Carcinogencity: | 0.344 |
| Eye Corrosion: | 0.976 | Eye Irritation: | 0.204 |
| Respiratory Toxicity: | 0.007 |
