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Lansoprazole

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Lansoprazole
IUPAC Name: 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfinyl]-1H-benzimidazole
Molecular Formula: C16H14F3N3O2S
SMILES: CC1=C(C=CN=C1CS(=O)C2=NC3=CC=CC=C3N2)OCC(F)(F)F
Inchi: 1S/C16H14F3N3O2S/c1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22)
Inchi Key: MJIHNNLFOKEZEW-UHFFFAOYSA-N
Cas No: 103577-45-3

Functional Group

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 0
Veber Violations 0
Egan Violations 0
Muegge Violations 0

Cross References

PubChem: 3883
Zinc: ZINC599734
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 369.36
Mass (g/mol) 369.076
Molar Refractivity 87.24
Net Charge
HBD 1
HBA 7
Rt Bonds 6
Rings 3
TPSA 87.08
Hetero Atoms 9
Heavy Atoms 25
Aromatic Heavy Atoms 15
Melting Point (°C) 178-182
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.25
LogP 3.515
iLOGP 2.20
XLOGP3 3.01
WLOGP 5.49
MLOGP 1.57
ESOL Log S -4.07
ESOL Solubility (mg/ml) 0.031
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -4.50
Ali Solubility (mg/ml) 0.01
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -6.84
Silicos-IT Solubility (mg/ml) 0
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Poorly soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 1
Log Kp (cm/s) -6.42
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.021
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 1
CYP3A4 inhibitor 1
Ames mutagenesis 1
Acute Oral Toxicity 2.118
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 1
Androgen Receptor Binding 1
Aromatase Binding 0
Estrogen Receptor Binding 1
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 1
BRCP inhibitor 0
BSEP inhibitor 1
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0