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CAS 103877-02-7 5-O-Desmethyl Omeprazole Sulfide molecular structure lightbox
CAS RN: 103877-02-7

5-O-Desmethyl Omeprazole Sulfide

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Batchno.20260529 10mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS103877-02-7
  • Purity/Analytical Methods: >99.0%
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103877-02-7 / 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-ol

5-O-Desmethyl Omeprazole Sulfide | 5-O-DesmethylOmeprazole-d3Sulfide | 2-[(4-Methoxy-3,5-dimethyl-2-pyridyl)methylsulfanyl]-1h-benzimidazol-5-ol

Standard CAS: 103877-02-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
103877-02-7
Multi CAS
Yes
Molecular Formula
C16H17N3O2S
Molecular Weight
315.400000
Exact Mass
315.104148
SMILES
CC1=CN=C(C(=C1OC)C)CSC2=NC3=C(N2)C=C(C=C3)O
InChI
InChI=1S/C16H17N3O2S/c1-9-7-17-14(10(2)15(9)21-3)8-22-16-18-12-5-4-11(20)6-13(12)19-16/h4-7,20H,8H2,1-3H3,(H,18,19)
InChIKey
QAPIOBRWGYAHRI-UHFFFAOYSA-N
Synonyms
5-O-Desmethyl Omeprazole Sulfide 5-O-DesmethylOmeprazole-d3Sulfide 2-[(4-Methoxy-3,5-dimethyl-2-pyridyl)methylsulfanyl]-1h-benzimidazol-5-ol 2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methylsulfanyl]-3H-benzimidazol-5-ol MFCD28898411

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
15
Fraction Csp3
0.25
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
2
Molar refractivity
87.58
TPSA
71.03

LogP / Solubility

WLOGP
3.58
MLOGP
3.17
XLogP3
3.2
Consensus LogP
3.32
Log S (ESOL)
-4.29
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.73
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.16
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)
-2.1

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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