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CAS 395679-53-5 SB-568849 molecular structure lightbox
CAS RN: 395679-53-5

SB-568849

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  • Product code: starshine_CAS395679-53-5
  • Purity/Analytical Methods: >99.0%
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395679-53-5 / N-[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]-N-methyl-4-[4-(trifluoromethyl)phenyl]benzamide

Standard CAS: 395679-53-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
395679-53-5
Multi CAS
No
Molecular Formula
C28F3H31N2O3
Molecular Weight
500.600000
Exact Mass
500.228677
InChI
InChI=1S/C28H31F3N2O3/c1-5-33(6-2)17-18-36-25-16-15-24(19-26(25)35-4)32(3)27(34)22-9-7-20(8-10-22)21-11-13-23(14-12-21)28(29,30)31/h7-16,19H,5-6,17-18H2,1-4H3
InChIKey
JAIIZWCZERLWEK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Aromatic heavy atom count
18
Fraction Csp3
0.32
Rotatable bonds
10
H-bond acceptors
4
Molar refractivity
135.89
TPSA
42.01

LogP / Solubility

WLOGP
6.38
MLOGP
5.65
XLogP3
6.2
Consensus LogP
6.08
Log S (ESOL)
-6.67
Class (ESOL)
Insoluble
Log S (Ali)
-8.27
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.41
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.24

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
4

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