CAS RN: 6899-03-2
L-ASPARTIC ACID
Product Availability
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9 package records9 with current stock3 grade groups
- Product code: starshine_CAS6899-03-2
- Purity/Analytical Methods: >99.0%
6899-03-2 / 2-aminobutanedioic acid
Basic Information
CAS
6899-03-2
Multi CAS
Yes
Molecular Formula
C4H7NO4
Molecular Weight
133.100000
Exact Mass
133.037508
InChI
InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1
InChIKey
CKLJMWTZIZZHCS-REOHCLBHSA-N
Physical Properties
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
3
Molar refractivity
27.86
TPSA
100.62
LogP / Solubility
WLOGP
-1.13
MLOGP
-1
XLogP3
-2.8
Consensus LogP
-1.64
Log S (ESOL)
0.24
Class (ESOL)
Highly soluble
Log S (Ali)
0.16
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.05
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)
-4.33
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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