CAS RN: 57987-55-0
2,4-Diethyl-1,5-pentanediol (DL- and meso- mixture)
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: ICTD2619
- Purity/Analytical Methods: >93.0%(GC)
57987-55-0 / 2,4-diethylpentane-1,5-diol
Basic Information
CAS
57987-55-0
Multi CAS
Yes
Molecular Formula
C9H20O2
Molecular Weight
160.250000
Exact Mass
160.146330
InChI
InChI=1S/C9H20O2/c1-3-8(6-10)5-9(4-2)7-11/h8-11H,3-7H2,1-2H3
InChIKey
OJRJDENLRJHEJO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
1
Rotatable bonds
6
H-bond acceptors
2
H-bond donors
2
Molar refractivity
46.35
TPSA
40.46
LogP / Solubility
WLOGP
1.41
MLOGP
1.24
XLogP3
1.5
Consensus LogP
1.38
Log S (ESOL)
-1.33
Class (ESOL)
Soluble
Log S (Ali)
-1.89
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.59
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.69
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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