CAS RN: 26289-39-4
S-(2,4-Dinitrophenyl)-Glutathione
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS26289-39-4
- Purity/Analytical Methods: >99.0%
26289-39-4 / (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(2,4-dinitrophenyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Basic Information
CAS
26289-39-4
Multi CAS
No
Molecular Formula
C16H19N5O10S
Molecular Weight
473.400000
Exact Mass
473.085263
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
InChI
InChI=1S/C16H19N5O10S/c17-9(16(26)27)2-4-13(22)19-10(15(25)18-6-14(23)24)7-32-12-3-1-8(20(28)29)5-11(12)21(30)31/h1,3,5,9-10H,2,4,6-7,17H2,(H,18,25)(H,19,22)(H,23,24)(H,26,27)/t9-,10-/m0/s1
InChIKey
FXEUKVKGTKDDIQ-UWVGGRQHSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
13
H-bond acceptors
10
H-bond donors
5
Molar refractivity
107.9
TPSA
245.1
LogP / Solubility
WLOGP
-0.53
MLOGP
-0.43
XLogP3
-2.9
Consensus LogP
-1.29
Log S (ESOL)
-1.72
Class (ESOL)
Soluble
Log S (Ali)
-3.06
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.86
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.98
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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