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CAS 373641-87-3 KAT681 molecular structure lightbox
CAS RN: 373641-87-3

KAT681

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260510 1mg / 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS373641-87-3
  • Purity/Analytical Methods: >99.0%
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373641-87-3 / sodium 3-[4-[3-[(4-fluorophenyl)-hydroxymethyl]-4-hydroxyphenoxy]-3,5-dimethylanilino]-3-oxopropanoate

Standard CAS: 373641-87-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
373641-87-3
Multi CAS
Yes
Molecular Formula
C24H21FNNAO6
Molecular Weight
461.400000
Exact Mass
461.125060
InChI
InChI=1S/C24H22FNO6.Na/c1-13-9-17(26-21(28)12-22(29)30)10-14(2)24(13)32-18-7-8-20(27)19(11-18)23(31)15-3-5-16(25)6-4-15;/h3-11,23,27,31H,12H2,1-2H3,(H,26,28)(H,29,30);/q;+1/p-1
InChIKey
WIAUUVBWUTVDDD-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
18
Fraction Csp3
0.17
Rotatable bonds
7
H-bond acceptors
6
H-bond donors
3
Molar refractivity
112.81
TPSA
118.92

LogP / Solubility

WLOGP
0.1
MLOGP
0.12
XLogP3
0.1
Consensus LogP
0.11
Log S (ESOL)
-2.71
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.42
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.59
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.46

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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