CAS RN: 6963-44-6
1,5-Diacetoxypentane
Product Availability
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2 package records2 with current stock1 grade group
- Product code: ICTP1238
6963-44-6 / 5-acetyloxypentyl acetate
Basic Information
CAS
6963-44-6
Multi CAS
Yes
Molecular Formula
C9H16O4
Molecular Weight
188.220000
Exact Mass
188.104859
InChI
InChI=1S/C9H16O4/c1-8(10)12-6-4-3-5-7-13-9(2)11/h3-7H2,1-2H3
InChIKey
PIJBVCVBCQOWMM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
0.78
Rotatable bonds
6
H-bond acceptors
4
Molar refractivity
47.12
TPSA
52.6
LogP / Solubility
WLOGP
1.28
MLOGP
1.13
XLogP3
1.1
Consensus LogP
1.17
Log S (ESOL)
-1.42
Class (ESOL)
Soluble
Log S (Ali)
-2.03
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.67
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)
-2.96
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
