![CAS 344933-31-9 Cyclohexaneacetic acid, 4-[[(1,1-dimethylethoxy)carbonyl]amino]- (9CI) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/344933-31-9.gif)
CAS RN: 344933-31-9
Cyclohexaneacetic acid, 4-[[(1,1-dimethylethoxy)carbonyl]amino]- (9CI)
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS344933-31-9
- Purity/Analytical Methods: >99.0%
344933-31-9 / 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid
Basic Information
CAS
344933-31-9
Multi CAS
No
Molecular Formula
C13H23NO4
Molecular Weight
257.330000
Exact Mass
257.162708
InChI
InChI=1S/C13H23NO4/c1-13(2,3)18-12(17)14-10-6-4-9(5-7-10)8-11(15)16/h9-10H,4-8H2,1-3H3,(H,14,17)(H,15,16)
InChIKey
IHXBNSUFUFFBRL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Fraction Csp3
0.85
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
67.37
TPSA
75.63
LogP / Solubility
WLOGP
2.54
MLOGP
2.25
XLogP3
2
Consensus LogP
2.26
Log S (ESOL)
-2.84
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.51
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.8
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.48
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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