IMPPAT Phytochemical information: 
beta-Lactose
beta-Lactose
Summary

SMILES: OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)O
InChI: InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11-,12+/m1/s1
InChIKey: GUBGYTABKSRVRQ-DCSYEGIMSA-N
DeepSMILES: OC[C@H]O[C@@H]O)[C@@H][C@H][C@@H]6O[C@@H]O[C@H]CO))[C@@H][C@@H][C@H]6O))O))O)))))))O))O
Scaffold Graph/Node/Bond level: C1CCC(OC2CCCOC2)OC1
Scaffold Graph/Node level: C1CCC(OC2CCCOC2)OC1
Scaffold Graph level: C1CCC(CC2CCCCC2)CC1
Functional groups: CO; CO[C@@H](C)OC; CO[C@H](C)O
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organic oxygen compounds
ClassyFire Class: Organooxygen compounds
ClassyFire Subclass: Carbohydrates and carbohydrate conjugates
NP Classifier Biosynthetic pathway: Carbohydrates
NP Classifier Superclass: Saccharides
NP Classifier Class: Disaccharides|Polysaccharides
Synonymous chemical names:
lactose
External chemical identifiers:
CID:6134; ChEMBL:CHEMBL417016; ChEBI:36218; ZINC:ZINC000004095761; FDASRS:13Q3A43E0S; SureChEMBL:SCHEMBL782; MolPort-006-110-166
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
beta-Lactose
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 0
Log P RDKit 0
Topological polar surface area (Å2) RDKit
Number of hydrogen bond acceptors RDKit
Number of hydrogen bond donors RDKit
Number of carbon atoms RDKit
Number of heavy atoms RDKit
Number of heteroatoms RDKit
Number of nitrogen atoms RDKit
Number of sulfur atoms RDKit
Number of chiral carbon atoms RDKit
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit
Number of sp2 hybridized carbon atoms RDKit
Number of sp3 hybridized carbon atoms RDKit
Shape complexity RDKit
Number of rotatable bonds RDKit
Number of aliphatic carbocycles RDKit
Number of aliphatic heterocycles RDKit
Number of aliphatic rings RDKit
Number of aromatic carbocycles RDKit
Number of aromatic heterocycles RDKit
Number of aromatic rings RDKit
Total number of rings RDKit
Number of saturated carbocycles RDKit
Number of saturated heterocycles RDKit
Number of saturated rings RDKit
Number of Smallest Set of Smallest Rings (SSSR) RDKit
beta-Lactose
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 2
Lipinski’s rule of 5 RDKit Failed
Number of Ghose rule violations RDKit 1
Ghose rule RDKit Failed
Veber rule RDKit Bad
Egan rule RDKit Bad
GSK 4/400 rule RDKit Good
Pfizer 3/75 rule RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.24
beta-Lactose
ADMET properties
Property nameToolProperty value
Bioavailability score SwissADME 0.17
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 -10.92
Number of PAINS structural alerts SwissADME 0.0
Number of Brenk structural alerts SwissADME 0.0
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME Yes
beta-Lactose
Predicted human target proteins
Protein identifierHGNC symbolCombined score from STITCH database
ENSP00000215886LGALS2810
ENSP00000215909LGALS1970
ENSP00000236147SELL826
ENSP00000252034ELN753
ENSP00000254301LGALS3993
ENSP00000258873ACSBG1800
ENSP00000264162LCT893
ENSP00000264382SI887
ENSP00000267119KRT71733
ENSP00000302728GUSB720
ENSP00000306920GLB1779
ENSP00000307240KRT74733
ENSP00000309576LGALS8935
ENSP00000315263GLTP800
ENSP00000327070MDH2732
ENSP00000360829GLT6D1794
ENSP00000367891LGALS7746
ENSP00000368119GALT730
ENSP00000378856LGALS9957
ENSP00000438144MDH1784
The human target proteins were predicted using STITCH, a database of Chemical-Protein interaction networks.