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CAS 1451255-59-6 KAN0438757 molecular structure lightbox
CAS RN: 1451255-59-6

KAN0438757

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5 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250326 100mg Out of stock Inquiry
Batchno.20250927 10mg In stock Shanghai Inquiry
Batchno.20260630 250mg Out of stock Inquiry
Batchno.20260425 25mg In stock Shanghai Inquiry
Batchno.20250510 50mg In stock Shanghai, Shenzhen Inquiry
  • Product code: starshine_CAS1451255-59-6
  • Purity/Analytical Methods: >99.0%
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1451255-59-6 / 2-hydroxyethyl 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfonylamino]-2-hydroxybenzoate

Standard CAS: 1451255-59-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1451255-59-6
Multi CAS
No
Molecular Formula
C21H18FNO7S
Molecular Weight
447.400000
Exact Mass
447.078801
SMILES
C1=CC(=CC(=C1)S(=O)(=O)NC2=CC(=C(C=C2)C(=O)OCCO)O)C3=C(C=CC(=C3)F)O
InChI
InChI=1S/C21H18FNO7S/c22-14-4-7-19(25)18(11-14)13-2-1-3-16(10-13)31(28,29)23-15-5-6-17(20(26)12-15)21(27)30-9-8-24/h1-7,10-12,23-26H,8-9H2
InChIKey
QRDFCYMUXHUTCS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
18
Fraction Csp3
0.1
Rotatable bonds
7
H-bond acceptors
7
H-bond donors
4
Molar refractivity
109.78
TPSA
133.16

LogP / Solubility

WLOGP
2.85
MLOGP
2.54
XLogP3
3.2
Consensus LogP
2.86
Log S (ESOL)
-4.38
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.29
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.78
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.42

Drug-likeness / Medicinal Chemistry

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

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