CAS RN: 42217-02-7
1-Chloroeicosane
Product Availability
Choose a grade to view its available package options.
4 package records4 with current stock2 grade groups
- Product code: ICTC0774
- Purity/Analytical Methods: >96.0%(GC)
42217-02-7 / 1-chloroicosane
Basic Information
CAS
42217-02-7
Multi CAS
No
Molecular Formula
C20H41CL
Molecular Weight
317.000000
Exact Mass
316.289679
InChI
InChI=1S/C20H41Cl/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21/h2-20H2,1H3
InChIKey
AFGNVSCTEXUEJE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Fraction Csp3
1
Rotatable bonds
18
Molar refractivity
99.5
TPSA
0.0000
LogP / Solubility
WLOGP
8.27
MLOGP
7.29
XLogP3
11.2
Consensus LogP
8.92
Log S (ESOL)
-5.83
Class (ESOL)
Slightly soluble
Log S (Ali)
-8.13
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.74
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
1.22
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
