IMPPAT Phytochemical information: 
(2R,3R)-2,3,4-Trihydroxy-2-methylbutyric acid potassium salt
(2R,3R)-2,3,4-Trihydroxy-2-methylbutyric acid potassium salt
Summary

SMILES: OC[C@H]([C@](C(=O)[O-])(O)C)O.[K+]
InChI: InChI=1S/C5H10O5.K/c1-5(10,4(8)9)3(7)2-6;/h3,6-7,10H,2H2,1H3,(H,8,9);/q;+1/p-1/t3-,5-;/m1./s1
InChIKey: VHUQXBLLVWGAIB-MXQJLSQZSA-M
DeepSMILES: OC[C@H][C@]C=O)[O-]))O)C))O.[K+]
Functional groups: CO; CC(=O)[O-]; [K+]
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organic oxygen compounds
ClassyFire Class: Organooxygen compounds
ClassyFire Subclass: Carbohydrates and carbohydrate conjugates
Synonymous chemical names:
(2r,3r)-form-2,3,4-trihydroxy-2-methylbutanoic acid,
External chemical identifiers:
CID:CID_23680511
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
(2R,3R)-2,3,4-Trihydroxy-2-methylbutyric acid potassium salt
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 188.22
Log P RDKit -6.16
Topological polar surface area (Å2) RDKit 100.82
Number of hydrogen bond acceptors RDKit 5
Number of hydrogen bond donors RDKit 3
Number of carbon atoms RDKit 5
Number of heavy atoms RDKit 11
Number of heteroatoms RDKit 6
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 2
Stereochemical complexity RDKit 0.4
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 1
Number of sp3 hybridized carbon atoms RDKit 4
Shape complexity RDKit 0.8
Number of rotatable bonds RDKit 3
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 0
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 0
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 0
Number of Smallest Set of Smallest Rings (SSSR) RDKit 0
(2R,3R)-2,3,4-Trihydroxy-2-methylbutyric acid potassium salt
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 2
Ghose filter RDKit Failed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Good
GSK 4/400 filter RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.382565
(2R,3R)-2,3,4-Trihydroxy-2-methylbutyric acid potassium salt
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Highly soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -8.83
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME Yes
P-glycoprotein substrate SwissADME Yes