NPs Basic Information
|
Name |
Sporulactone D
|
| Molecular Formula | C14H18O6 | |
| IUPAC Name* |
3-(1-hydroxyethyl)-3-(hydroxymethyl)-5,7-dimethoxy-4-methyl-2-benzofuran-1-one
|
|
| SMILES |
COc1cc(OC)c2c(c1C)C(CO)(C(C)O)OC2=O
|
|
| InChI |
InChI=1S/C14H18O6/c1-7-9(18-3)5-10(19-4)11-12(7)14(6-15,8(2)16)20-13(11)17/h5,8,15-16H,6H2,1-4H3/t8-,14+/m1/s1
|
|
| InChIKey |
NCGKGGQMMSEWEC-CLAHSXSESA-N
|
|
| Synonyms |
NA
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|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 282.29 | ALogp: | 0.8 |
| HBD: | 2 | HBA: | 6 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 85.2 | Aromatic Rings: | 2 |
| Heavy Atoms: | 20 | QED Weighted: | 0.806 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.839 | MDCK Permeability: | 0.00001200 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.09 |
| Human Intestinal Absorption (HIA): | 0.037 | 20% Bioavailability (F20%): | 0.009 |
| 30% Bioavailability (F30%): | 0.011 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.967 | Plasma Protein Binding (PPB): | 40.30% |
| Volume Distribution (VD): | 1.114 | Fu: | 37.62% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.147 | CYP1A2-substrate: | 0.787 |
| CYP2C19-inhibitor: | 0.025 | CYP2C19-substrate: | 0.897 |
| CYP2C9-inhibitor: | 0.01 | CYP2C9-substrate: | 0.432 |
| CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.465 |
| CYP3A4-inhibitor: | 0.063 | CYP3A4-substrate: | 0.558 |
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ADMET: Excretion
| Clearance (CL): | 6.383 | Half-life (T1/2): | 0.667 |
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ADMET: Toxicity
| hERG Blockers: | 0.011 | Human Hepatotoxicity (H-HT): | 0.129 |
| Drug-inuced Liver Injury (DILI): | 0.155 | AMES Toxicity: | 0.237 |
| Rat Oral Acute Toxicity: | 0.088 | Maximum Recommended Daily Dose: | 0.032 |
| Skin Sensitization: | 0.05 | Carcinogencity: | 0.027 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.046 |
| Respiratory Toxicity: | 0.074 |
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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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