CAS RN: 70094-78-9
DL-SERINE (2,3,3-D3)
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS70094-78-9
- Purity/Analytical Methods: >99.0%
70094-78-9 / 2-amino-2,3,3-trideuterio-3-hydroxypropanoic acid
Basic Information
CAS
70094-78-9
Multi CAS
No
Molecular Formula
C3H7NO3
Molecular Weight
108.110000
Exact Mass
108.061423
InChI
InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/i1D2,2D
InChIKey
MTCFGRXMJLQNBG-FUDHJZNOSA-N
Computed Properties
Structural Parameters
Heavy atom count
7
Fraction Csp3
0.67
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
3
Molar refractivity
22.7
TPSA
83.55
LogP / Solubility
WLOGP
-1.61
MLOGP
-1.43
XLogP3
-3.1
Consensus LogP
-2.05
Log S (ESOL)
0.65
Class (ESOL)
Highly soluble
Log S (Ali)
0.74
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.75
Class (SILICOS-IT)
Highly soluble
ADME
GI absorption
Low
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)
-4.5
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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