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CAS 349536-41-0 6′-DesMethyl-6′-Methylhydroxy Etoricoxib molecular structure lightbox
CAS RN: 349536-41-0

6′-DesMethyl-6′-Methylhydroxy Etoricoxib

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260630 50mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS349536-41-0
  • Purity/Analytical Methods: >99.0%
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349536-41-0 / [5-[5-chloro-3-(4-methylsulfonylphenyl)-2-pyridinyl]-2-pyridinyl]methanol

Standard CAS: 349536-41-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
349536-41-0
Multi CAS
No
Molecular Formula
C18H15CLN2O3S
Molecular Weight
374.800000
Exact Mass
374.049191
InChI
InChI=1S/C18H15ClN2O3S/c1-25(23,24)16-6-3-12(4-7-16)17-8-14(19)10-21-18(17)13-2-5-15(11-22)20-9-13/h2-10,22H,11H2,1H3
InChIKey
SCVWZQQMIZJGJY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
18
Fraction Csp3
0.11
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
96.95
TPSA
80.15

LogP / Solubility

WLOGP
3.36
MLOGP
2.98
XLogP3
2.1
Consensus LogP
2.81
Log S (ESOL)
-4.55
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.06
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.37
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.62

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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