CAS RN: 4457-71-0
3-Methyl-1,5-pentanediol
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS4457-71-0
- Purity/Analytical Methods: >99.0%
4457-71-0 / 3-methylpentane-1,5-diol
Basic Information
CAS
4457-71-0
Multi CAS
No
Molecular Formula
C6H14O2
Molecular Weight
118.170000
Exact Mass
118.099380
InChI
InChI=1S/C6H14O2/c1-6(2-4-7)3-5-8/h6-8H,2-5H2,1H3
InChIKey
SXFJDZNJHVPHPH-UHFFFAOYSA-N
Physical Properties
Physical Description
Liquid
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
8
Fraction Csp3
1
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
2
Molar refractivity
32.57
TPSA
40.46
LogP / Solubility
WLOGP
0.39
MLOGP
0.33
XLogP3
0.3
Consensus LogP
0.34
Log S (ESOL)
-0.55
Class (ESOL)
Very soluble
Log S (Ali)
-0.81
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1.23
Class (SILICOS-IT)
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)
-3.17
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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