NPs Basic Information
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Name |
3alpha-hydroxy-3,5-dihydromonacolin L acid
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| Molecular Formula | C19H32O5 | |
| IUPAC Name* |
(3R,5R)-7-[(1R,2R,3S,6R,8aR)-3-hydroxy-2,6-dimethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
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| SMILES |
C[C@@H]1CC[C@@H]2[C@H]([C@H]([C@@H](C=C2C1)O)C)CC[C@H](C[C@H](CC(=O)O)O)O
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| InChI |
InChI=1S/C19H32O5/c1-11-3-5-17-13(7-11)8-18(22)12(2)16(17)6-4-14(20)9-15(21)10-19(23)24/h8,11-12,14-18,20-22H,3-7,9-10H2,1-2H3,(H,23,24)/t11-,12-,14-,15-,16+,17+,18-/m1/s1
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| InChIKey |
MRKCPMGQBNMKTA-GBRHIFDWSA-N
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| Synonyms |
3alpha-hydroxy-3,5-dihydromonacolin L acid; 113855-37-1; 3alpha-Hydroxy-3,5-dihydromonacolin L; 3-Hydroxy-3,5-dihydromonacolin L; 3-ADML; (3r,5r)-3,5-dihydroxy-7-[(1r,2r,3s,6r,8ar)-3-hydroxy-2,6-dimethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]heptanoic acid; (3R,5R)-7-[(1R,2R,3S,6R,8aR)-3-hydroxy-2,6-dimethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid; CHEBI:82972; DTXSID00921221; C20852; Q27156514; (3R,5R)-7-[(1R,2R,3S,6R,8aR)-3-Hydroxy-2,6-dimethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate; (3R,5R)-7-[[(1R)-1,2,3,5,6,7,8,8abeta-Octahydro-3alpha-hydroxy-2beta,6alpha-dimethylnaphthalen]-1beta-yl]-3,5-dihydroxyheptanoic acid; 3,5-dihydroxy-7-(3-hydroxy-2,6-dimethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl)heptanoic acid
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| CAS | 113855-37-1 | |
| PubChem CID | 195046 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 340.5 | ALogp: | 1.9 |
| HBD: | 4 | HBA: | 5 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 98.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 24 | QED Weighted: | 0.534 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.607 | MDCK Permeability: | 0.00004440 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.999 |
| Human Intestinal Absorption (HIA): | 0.064 | 20% Bioavailability (F20%): | 0.891 |
| 30% Bioavailability (F30%): | 0.985 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.095 | Plasma Protein Binding (PPB): | 82.83% |
| Volume Distribution (VD): | 0.393 | Fu: | 10.08% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.022 | CYP1A2-substrate: | 0.104 |
| CYP2C19-inhibitor: | 0.015 | CYP2C19-substrate: | 0.832 |
| CYP2C9-inhibitor: | 0.015 | CYP2C9-substrate: | 0.969 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.092 |
| CYP3A4-inhibitor: | 0.012 | CYP3A4-substrate: | 0.109 |
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ADMET: Excretion
| Clearance (CL): | 7.243 | Half-life (T1/2): | 0.904 |
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ADMET: Toxicity
| hERG Blockers: | 0.015 | Human Hepatotoxicity (H-HT): | 0.611 |
| Drug-inuced Liver Injury (DILI): | 0.556 | AMES Toxicity: | 0.005 |
| Rat Oral Acute Toxicity: | 0.294 | Maximum Recommended Daily Dose: | 0.973 |
| Skin Sensitization: | 0.184 | Carcinogencity: | 0.277 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.186 |
| Respiratory Toxicity: | 0.894 |
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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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