CAS RN: 543-38-4
L-Canavanine
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS543-38-4
- Purity/Analytical Methods: >99.0%
543-38-4 / 2-amino-4-(diaminomethylideneamino)oxybutanoic acid
Basic Information
CAS
543-38-4
Multi CAS
Yes
Molecular Formula
C5H12N4O3
Molecular Weight
176.170000
Exact Mass
176.090940
InChI
InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)
InChIKey
FSBIGDSBMBYOPN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.6
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
4
Molar refractivity
41.99
TPSA
136.95
LogP / Solubility
WLOGP
-2.01
MLOGP
-1.77
XLogP3
-4.8
Consensus LogP
-2.86
Log S (ESOL)
0.66
Class (ESOL)
Highly soluble
Log S (Ali)
0.44
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.26
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)
-5.22
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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