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CAS 2624131-45-7 INDEX NAME NOT YET ASSIGNED molecular structure lightbox
CAS RN: 2624131-45-7

INDEX NAME NOT YET ASSIGNED

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Batchno.20260131 100mg In stock Shanghai Inquiry
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  • Product code: starshine_CAS2624131-45-7
  • Purity/Analytical Methods: >99.0%
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2624131-45-7 / 1-[6-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]-N-(2-hydroxyethyl)-2,3-dihydroindole-4-carboxamide

Standard CAS: 2624131-45-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2624131-45-7
Multi CAS
No
Molecular Formula
C23H20F4N4O2
Molecular Weight
460.400000
Exact Mass
460.152239
InChI
InChI=1S/C23H20F4N4O2/c24-16-9-14(8-15(11-16)23(25,26)27)10-17-12-21(30-13-29-17)31-6-4-18-19(2-1-3-20(18)31)22(33)28-5-7-32/h1-3,8-9,11-13,32H,4-7,10H2,(H,28,33)
InChIKey
OLNVWBLTVAPNME-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
18
Fraction Csp3
0.26
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
2
Molar refractivity
112.81
TPSA
78.35

LogP / Solubility

WLOGP
3.64
MLOGP
3.24
XLogP3
3.8
Consensus LogP
3.56
Log S (ESOL)
-5
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.96
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.4
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.94

Drug-likeness / Medicinal Chemistry

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

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