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CAS 668990-76-9 α-Tosyl-(2,6-difluorobenzyl)isocyanide molecular structure lightbox
CAS RN: 668990-76-9

α-Tosyl-(2,6-difluorobenzyl)isocyanide

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  • Product code: starshine_CAS668990-76-9
  • Purity/Analytical Methods: >99.0%
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668990-76-9 / 1,3-difluoro-2-[isocyano-(4-methylphenyl)sulfonylmethyl]benzene

Standard CAS: 668990-76-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
668990-76-9
Multi CAS
Yes
Molecular Formula
C15F2H11NO2S
Molecular Weight
307.300000
Exact Mass
307.047856
InChI
InChI=1S/C15H11F2NO2S/c1-10-6-8-11(9-7-10)21(19,20)15(18-2)14-12(16)4-3-5-13(14)17/h3-9,15H,1H3
InChIKey
XRZVJWVIFPCZCL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.13
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
74.07
TPSA
38.5

LogP / Solubility

WLOGP
3.67
MLOGP
3.24
XLogP3
3.2
Consensus LogP
3.37
Log S (ESOL)
-4.28
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.73
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.06
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.99

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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