CAS RN: 94193-36-9
4-(3-FORMYL-4-NITRO-PHENOXY)-BUTYRIC ACID
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS94193-36-9
- Purity/Analytical Methods: >99.0%
94193-36-9 / 4-(3-formyl-4-nitrophenoxy)butanoic acid
Basic Information
CAS
94193-36-9
Multi CAS
No
Molecular Formula
C11H11NO6
Molecular Weight
253.210000
Exact Mass
253.058637
InChI
InChI=1S/C11H11NO6/c13-7-8-6-9(3-4-10(8)12(16)17)18-5-1-2-11(14)15/h3-4,6-7H,1-2,5H2,(H,14,15)
InChIKey
OQKITJICGXCHGS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
7
H-bond acceptors
5
H-bond donors
1
Molar refractivity
60.85
TPSA
106.74
LogP / Solubility
WLOGP
1.65
MLOGP
1.46
XLogP3
1
Consensus LogP
1.37
Log S (ESOL)
-2.23
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.83
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.52
Class (SILICOS-IT)
Poorly soluble
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)
-3.09
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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