CAS RN: 7451-76-5
diglycyl-histidine
Product Availability
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5 package records4 with current stock3 grade groups
- Product code: starshine_CAS7451-76-5
- Purity/Analytical Methods: >99.0%
7451-76-5 / 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
Basic Information
CAS
7451-76-5
Multi CAS
Yes
Molecular Formula
C10H15N5O4
Molecular Weight
269.260000
Exact Mass
269.112404
InChI
InChI=1S/C10H15N5O4/c11-2-8(16)13-4-9(17)15-7(10(18)19)1-6-3-12-5-14-6/h3,5,7H,1-2,4,11H2,(H,12,14)(H,13,16)(H,15,17)(H,18,19)/t7-/m0/s1
InChIKey
PDAWDNVHMUKWJR-ZETCQYMHSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
5
Fraction Csp3
0.4
Rotatable bonds
7
H-bond acceptors
5
H-bond donors
5
Molar refractivity
63.92
TPSA
150.2
LogP / Solubility
WLOGP
-2.4
MLOGP
-2.11
XLogP3
-4.5
Consensus LogP
-3
Log S (ESOL)
0.27
Class (ESOL)
Highly soluble
Log S (Ali)
-0.03
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.26
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)
-6.07
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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