CAS RN: 67852-88-4
Decanedioic acid, mono(phenylmethyl) ester
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS67852-88-4
- Purity/Analytical Methods: >99.0%
67852-88-4 / 10-oxo-10-phenylmethoxydecanoic acid
Basic Information
CAS
67852-88-4
Multi CAS
Yes
Molecular Formula
C17H24O4
Molecular Weight
292.400000
Exact Mass
292.167459
InChI
InChI=1S/C17H24O4/c18-16(19)12-8-3-1-2-4-9-13-17(20)21-14-15-10-6-5-7-11-15/h5-7,10-11H,1-4,8-9,12-14H2,(H,18,19)
InChIKey
RARFDGQRJGLQCZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
11
H-bond acceptors
3
H-bond donors
1
Molar refractivity
80.81
TPSA
63.6
LogP / Solubility
WLOGP
3.94
MLOGP
3.47
XLogP3
3.9
Consensus LogP
3.77
Log S (ESOL)
-3.62
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.8
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.15
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.71
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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