CAS RN: 91216-96-5
γ-Glutamyl-S-1-propenyl cysteine
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS91216-96-5
- Purity/Analytical Methods: >99.0%
91216-96-5 / 2-amino-5-[(1-carboxy-2-prop-1-enylsulfanylethyl)amino]-5-oxopentanoic acid
Basic Information
CAS
91216-96-5
Multi CAS
Yes
Molecular Formula
C11H18N2O5S
Molecular Weight
290.340000
Exact Mass
290.093643
InChI
InChI=1S/C11H18N2O5S/c1-2-5-19-6-8(11(17)18)13-9(14)4-3-7(12)10(15)16/h2,5,7-8H,3-4,6,12H2,1H3,(H,13,14)(H,15,16)(H,17,18)/b5-2+/t7-,8-/m0/s1
InChIKey
MUFSTXJBHAEIBT-ZASJQLQOSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Fraction Csp3
0.55
Rotatable bonds
9
H-bond acceptors
5
H-bond donors
4
Molar refractivity
71.68
TPSA
129.72
LogP / Solubility
WLOGP
0.01
MLOGP
0.02
XLogP3
-2.8
Consensus LogP
-0.92
Log S (ESOL)
-1.06
Class (ESOL)
Soluble
Log S (Ali)
-1.95
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.64
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
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)
-4.48
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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