CAS RN: 4210-66-6
(2S)-2-amino-4-phosphonooxy-butanoic acid
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS4210-66-6
- Purity/Analytical Methods: >99.0%
4210-66-6 / 2-amino-4-phosphonooxybutanoic acid
Basic Information
CAS
4210-66-6
Multi CAS
Yes
Molecular Formula
C4H10NO6P
Molecular Weight
199.100000
Exact Mass
199.024574
InChI
InChI=1S/C4H10NO6P/c5-3(4(6)7)1-2-11-12(8,9)10/h3H,1-2,5H2,(H,6,7)(H2,8,9,10)
InChIKey
FXDNYOANAXWZHG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.75
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
4
Molar refractivity
38.22
TPSA
130.08
LogP / Solubility
WLOGP
-1.1
MLOGP
-0.97
XLogP3
-5.5
Consensus LogP
-2.52
Log S (ESOL)
-0.05
Class (ESOL)
Very soluble
Log S (Ali)
-0.4
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.64
Class (SILICOS-IT)
Very 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)
-4.72
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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