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CAS 1246819-50-0 Febuxostat-d9 molecular structure lightbox
CAS RN: 1246819-50-0

Febuxostat-d9

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2 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250705 1mg In stock Shanghai Inquiry
Batchno.20250726 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS1246819-50-0
  • Purity/Analytical Methods: >99.0%
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1246819-50-0 / 2-[3-cyano-4-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid

Standard CAS: 1246819-50-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1246819-50-0
Multi CAS
No
Molecular Formula
C16H16N2O3S
Molecular Weight
325.400000
Exact Mass
325.144654
SMILES
[2H]C([2H])([2H])C([2H])(C([2H])([2H])[2H])C([2H])([2H])OC1=C(C=C(C=C1)C2=NC(=C(S2)C(=O)O)C)C#N
InChI
InChI=1S/C16H16N2O3S/c1-9(2)8-21-13-5-4-11(6-12(13)7-17)15-18-10(3)14(22-15)16(19)20/h4-6,9H,8H2,1-3H3,(H,19,20)/i1D3,2D3,8D2,9D
InChIKey
BQSJTQLCZDPROO-KIROAFHOSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
11
Fraction Csp3
0.31
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
1
Molar refractivity
84.29
TPSA
83.21

LogP / Solubility

WLOGP
3.72
MLOGP
3.29
XLogP3
3.9
Consensus LogP
3.64
Log S (ESOL)
-4.19
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.84
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.41
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.01

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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