CAS RN: 51494-04-3
S-BENZYL-DL-CYSTEINE-2,3,3-D3
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS51494-04-3
- Purity/Analytical Methods: >99.0%
51494-04-3 / 2-amino-3-benzylsulfanyl-2,3,3-trideuteriopropanoic acid
Basic Information
CAS
51494-04-3
Multi CAS
Yes
Molecular Formula
C10H13NO2S
Molecular Weight
214.300000
Exact Mass
214.085530
InChI
InChI=1S/C10H13NO2S/c11-9(10(12)13)7-14-6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/i7D2,9D
InChIKey
GHBAYRBVXCRIHT-DIJYJEBKSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
2
Molar refractivity
58.22
TPSA
63.32
LogP / Solubility
WLOGP
1.33
MLOGP
1.17
XLogP3
-1.2
Consensus LogP
0.43
Log S (ESOL)
-1.98
Class (ESOL)
Soluble
Log S (Ali)
-2.25
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.74
Class (SILICOS-IT)
Moderately 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)
-3.06
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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