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CAS 910467-59-3 N,N-diMethyl-4-((4-((triMethylsilyl)ethynyl) phenyl)ethynyl)benzenaMine molecular structure lightbox
CAS RN: 910467-59-3

N,N-diMethyl-4-((4-((triMethylsilyl)ethynyl) phenyl)ethynyl)benzenaMine

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  • Product code: starshine_CAS910467-59-3
  • Purity/Analytical Methods: >99.0%
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910467-59-3 / N,N-dimethyl-4-[2-[4-(2-trimethylsilylethynyl)phenyl]ethynyl]aniline

Standard CAS: 910467-59-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
910467-59-3
Multi CAS
Yes
Molecular Formula
C21H23NSi
Molecular Weight
317.500000
Exact Mass
317.159976
InChI
InChI=1S/C21H23NSi/c1-22(2)21-14-12-19(13-15-21)7-6-18-8-10-20(11-9-18)16-17-23(3,4)5/h8-15H,1-5H3
InChIKey
ZCQWTHLKBYTNNK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.24
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
103.42
TPSA
3.24

LogP / Solubility

WLOGP
4.38
MLOGP
3.87
XLogP3
4.38
Consensus LogP
4.21
Log S (ESOL)
-4.89
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.33
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.48
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.55

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
2.5

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