CAS RN: 70607-85-1
4-AMINOBUTYRIC-2,2,3,3,4,4-D6 ACID
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS70607-85-1
- Purity/Analytical Methods: >99.0%
70607-85-1 / 4-amino-2,2,3,3,4,4-hexadeuteriobutanoic acid
Basic Information
CAS
70607-85-1
Multi CAS
Yes
Molecular Formula
C4H9NO2
Molecular Weight
109.160000
Exact Mass
109.100989
InChI
InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)/i1D2,2D2,3D2
InChIKey
BTCSSZJGUNDROE-NMFSSPJFSA-N
Computed Properties
Structural Parameters
Heavy atom count
7
Fraction Csp3
0.75
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
25.92
TPSA
63.32
LogP / Solubility
WLOGP
-0.19
MLOGP
-0.18
XLogP3
-3.2
Consensus LogP
-1.19
Log S (ESOL)
-0.16
Class (ESOL)
Very soluble
Log S (Ali)
-0.27
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.53
Class (SILICOS-IT)
Very 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)
-3.48
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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