NPs Basic Information
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Name |
Monacolin L
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| Molecular Formula | C19H28O3 | |
| IUPAC Name* |
(4R,6R)-6-[2-[(1S,2S,6R,8aR)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-hydroxyoxan-2-one
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| SMILES |
C[C@@H]1CC[C@@H]2[C@H]([C@H](C=CC2=C1)C)CC[C@@H]3C[C@H](CC(=O)O3)O
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| InChI |
InChI=1S/C19H28O3/c1-12-3-7-18-14(9-12)5-4-13(2)17(18)8-6-16-10-15(20)11-19(21)22-16/h4-5,9,12-13,15-18,20H,3,6-8,10-11H2,1-2H3/t12-,13+,15-,16-,17+,18+/m1/s1
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| InChIKey |
BKZPCUPKVCPRQW-MHMDBQTNSA-N
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| Synonyms |
Monacolin L; monacolin L lactone; (4R,6R)-6-{2-[(1S,2S,6R,8aR)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl}-4-hydroxyoxan-2-one; (4R,6R)-6-{2-[(1S,2S,6R,8aR)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl}-4-hydroxytetrahydro-2H-pyran-2-one; monakolin l; (4R,6R)-6-[2-[(1S,2S,6R,8aR)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-hydroxyoxan-2-one; SCHEMBL10038917; CHEBI:50130; Q27104751
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|
| CAS | 79394-47-1 | |
| PubChem CID | 15294098 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 304.4 | ALogp: | 3.6 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 46.5 | Aromatic Rings: | 3 |
| Heavy Atoms: | 22 | QED Weighted: | 0.789 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.726 | MDCK Permeability: | 0.00002390 |
| Pgp-inhibitor: | 0.994 | Pgp-substrate: | 0.411 |
| Human Intestinal Absorption (HIA): | 0.026 | 20% Bioavailability (F20%): | 0.996 |
| 30% Bioavailability (F30%): | 0.98 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.192 | Plasma Protein Binding (PPB): | 97.24% |
| Volume Distribution (VD): | 1.059 | Fu: | 1.96% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.146 | CYP1A2-substrate: | 0.072 |
| CYP2C19-inhibitor: | 0.042 | CYP2C19-substrate: | 0.828 |
| CYP2C9-inhibitor: | 0.167 | CYP2C9-substrate: | 0.117 |
| CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.081 |
| CYP3A4-inhibitor: | 0.84 | CYP3A4-substrate: | 0.789 |
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ADMET: Excretion
| Clearance (CL): | 12.292 | Half-life (T1/2): | 0.644 |
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ADMET: Toxicity
| hERG Blockers: | 0.721 | Human Hepatotoxicity (H-HT): | 0.969 |
| Drug-inuced Liver Injury (DILI): | 0.113 | AMES Toxicity: | 0.332 |
| Rat Oral Acute Toxicity: | 0.044 | Maximum Recommended Daily Dose: | 0.995 |
| Skin Sensitization: | 0.977 | Carcinogencity: | 0.314 |
| Eye Corrosion: | 0.017 | Eye Irritation: | 0.498 |
| Respiratory Toxicity: | 0.952 |
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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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