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beta-Lactose

Odors

No information available

Receptor Interaction

No receptors available
Image
2D Structure
3D Conformer
image of chemical
 

General Information

Common Name: beta-Lactose
IUPAC Name: (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
Molecular Formula: C12H22O11
SMILES: C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O
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
Inchi Key: GUBGYTABKSRVRQ-DCSYEGIMSA-N
Cas No: 5965-66-2

Functional Group

Drug Likeness

Name Value
Lipinski Violations 2
Ghose Violations 1
Veber Violations 1
Egan Violations 1
Muegge Violations 4

Cross References

PubChem: 6134
Zinc: ZINC4095761 
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 342.30
Mass (g/mol) 342.116
Molar Refractivity 68.12
Net Charge
HBD 8
HBA 11
Rt Bonds 4
Rings 2
TPSA 189.53
Hetero Atoms 11
Heavy Atoms 23
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP -5.397
iLOGP 1.35
XLOGP3 -3.57
WLOGP -5.40
MLOGP -4.37
ESOL Log S 0.55
ESOL Solubility (mg/ml) 1220
ESOL Solubility (mol/l) 3.56
ESOL Class: esol_class Highly soluble
Ali Log S 0.17
Ali Solubility (mg/ml) 510
Ali Solubility (mol/l) 1.49
Ali Class Highly soluble
Silicos-IT LogSw 4.25
Silicos-IT Solubility (mg/ml) 6100000
Silicos-IT Solubility (mol/l) 17800
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 1
Log Kp (cm/s) -10.92
Bioavailability Score 0.17
Caco2 0
Human Intestinal Absorption 0
Plasm Protein Binding 0.481
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.036
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 1
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 1
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0