OlfactionBase: A repository of Odors, Odorants, Olfactory Receptors and related information
  1. Home
  2. Odorants

Lactobiose

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Lactobiose
IUPAC Name: (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-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](OC([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-QKKXKWKRSA-N
Cas No: 63-42-3

Functional Group

Drug Likeness

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

Cross References

PubChem: 440995
Zinc: ZINC4095793
OdoRactor: View
TGSC: 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) 201-202
Boiling Point (°C@760.00mm Hg) 667.93
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP -5.397
iLOGP 0.01
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