CAS RN: 39613-92-8
D-Alanine Isopropyl Ester HCl
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS39613-92-8
- Purity/Analytical Methods: >99.0%
39613-92-8 / propan-2-yl (2S)-2-aminopropanoate;hydrochloride
Basic Information
CAS
39613-92-8
Multi CAS
Yes
Molecular Formula
C6H14CLNO2
Molecular Weight
167.630000
Exact Mass
167.071306
InChI
InChI=1S/C6H13NO2.ClH/c1-4(2)9-6(8)5(3)7;/h4-5H,7H2,1-3H3;1H/t5-;/m1./s1
InChIKey
YAQKNCSWDMGPOY-NUBCRITNSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
0.83
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
42.13
TPSA
52.32
LogP / Solubility
WLOGP
0.71
MLOGP
0.62
XLogP3
0.71
Consensus LogP
0.68
Log S (ESOL)
-1.19
Class (ESOL)
Soluble
Log S (Ali)
-1.45
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.58
Class (SILICOS-IT)
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)
-3.24
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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