CAS RN: 2280-42-4
dl-3-hydroxynorvaline
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS2280-42-4
- Purity/Analytical Methods: >99.0%
2280-42-4 / 2-amino-3-hydroxypentanoic acid
Basic Information
CAS
2280-42-4
Multi CAS
No
Molecular Formula
C5H11NO3
Molecular Weight
133.150000
Exact Mass
133.073893
SMILES
CCC(C(C(=O)O)N)O
InChI
InChI=1S/C5H11NO3/c1-2-3(7)4(6)5(8)9/h3-4,7H,2,6H2,1H3,(H,8,9)
InChIKey
LGVJIYCMHMKTPB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
0.8
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
3
Molar refractivity
31.91
TPSA
83.55
LogP / Solubility
WLOGP
-0.83
MLOGP
-0.74
XLogP3
-2.4
Consensus LogP
-1.32
Log S (ESOL)
0.06
Class (ESOL)
Highly soluble
Log S (Ali)
-0.05
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.2
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)
-4.12
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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