NPs Basic Information
|
Name |
Cytosporin K
|
| Molecular Formula | C19H30O6 | |
| IUPAC Name* |
(1aS,2R,4aS,7S,8aR)-3-[(E)-4-hydroxyhept-1-enyl]-4-(hydroxymethyl)-6,6-dimethyl-2,4a,7,8-tetrahydro-1aH-oxireno[2,3-e]chromene-2,7-diol
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|
| SMILES |
CCCC(C/C=C/C1=C([C@H]2[C@]3(C[C@@H](C(O2)(C)C)O)[C@H]([C@@H]1O)O3)CO)O
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| InChI |
InChI=1S/C19H30O6/c1-4-6-11(21)7-5-8-12-13(10-20)16-19(17(25-19)15(12)23)9-14(22)18(2,3)24-16/h5,8,11,14-17,20-23H,4,6-7,9-10H2,1-3H3/b8-5+/t11?,14-,15+,16-,17-,19+/m0/s1
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| InChIKey |
PKHWLGJKEFJMPT-ZNFSGJCUSA-N
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|
| Synonyms |
Cytosporin K
|
|
| CAS | NA | |
| PubChem CID | 73293309 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 354.4 | ALogp: | -0.8 |
| HBD: | 4 | HBA: | 6 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 103.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 25 | QED Weighted: | 0.535 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.013 | MDCK Permeability: | 0.00001550 |
| Pgp-inhibitor: | 0.149 | Pgp-substrate: | 0.99 |
| Human Intestinal Absorption (HIA): | 0.105 | 20% Bioavailability (F20%): | 0.022 |
| 30% Bioavailability (F30%): | 0.797 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.262 | Plasma Protein Binding (PPB): | 24.49% |
| Volume Distribution (VD): | 1.034 | Fu: | 57.04% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.024 | CYP1A2-substrate: | 0.068 |
| CYP2C19-inhibitor: | 0.013 | CYP2C19-substrate: | 0.713 |
| CYP2C9-inhibitor: | 0.003 | CYP2C9-substrate: | 0.075 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.161 |
| CYP3A4-inhibitor: | 0.011 | CYP3A4-substrate: | 0.227 |
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ADMET: Excretion
| Clearance (CL): | 5.086 | Half-life (T1/2): | 0.697 |
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ADMET: Toxicity
| hERG Blockers: | 0.011 | Human Hepatotoxicity (H-HT): | 0.814 |
| Drug-inuced Liver Injury (DILI): | 0.769 | AMES Toxicity: | 0.326 |
| Rat Oral Acute Toxicity: | 0.791 | Maximum Recommended Daily Dose: | 0.974 |
| Skin Sensitization: | 0.884 | Carcinogencity: | 0.834 |
| Eye Corrosion: | 0.013 | Eye Irritation: | 0.14 |
| Respiratory Toxicity: | 0.979 |
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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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