CAS RN: 119141-89-8
OMEPRAZOLE
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- Product code: starshine_CAS119141-89-8
- Purity/Analytical Methods: >99.0%
119141-89-8 / 6-methoxy-2-[(R)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole
Prilosec | RefChem:929978 | omeprazole
Basic Information
CAS
119141-89-8
Multi CAS
Yes
Molecular Formula
C17H19N3O3S
Molecular Weight
345.400000
Exact Mass
345.114713
SMILES
CC1=CN=C(C(=C1OC)C)C[S@@](=O)C2=NC3=C(N2)C=C(C=C3)OC
InChI
InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)/t24-/m1/s1
InChIKey
SUBDBMMJDZJVOS-XMMPIXPASA-N
Synonyms
Prilosec
RefChem:929978
omeprazole
Losec
Antra
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
15
Fraction Csp3
0.29
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
1
Molar refractivity
93.02
TPSA
77.1
LogP / Solubility
WLOGP
2.9
MLOGP
2.57
XLogP3
2.2
Consensus LogP
2.56
Log S (ESOL)
-3.94
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.49
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.91
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.77
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
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