CAS RN: 24425-56-7
S-HEXYLGLUTATHIONE
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3 package records3 with current stock2 grade groups
- Product code: starshine_CAS24425-56-7
- Purity/Analytical Methods: >99.0%
24425-56-7 / 2-amino-5-[[1-(carboxymethylamino)-3-hexylsulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Basic Information
CAS
24425-56-7
Multi CAS
No
Molecular Formula
C16H29N3O6S
Molecular Weight
391.500000
Exact Mass
391.177707
SMILES
CCCCCCSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
InChI
InChI=1S/C16H29N3O6S/c1-2-3-4-5-8-26-10-12(15(23)18-9-14(21)22)19-13(20)7-6-11(17)16(24)25/h11-12H,2-10,17H2,1H3,(H,18,23)(H,19,20)(H,21,22)(H,24,25)
InChIKey
HXJDWCWJDCOHDG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Fraction Csp3
0.75
Rotatable bonds
15
H-bond acceptors
6
H-bond donors
5
Molar refractivity
98.89
TPSA
158.82
LogP / Solubility
WLOGP
0.18
MLOGP
0.18
XLogP3
-1.8
Consensus LogP
-0.48
Log S (ESOL)
-1.39
Class (ESOL)
Soluble
Log S (Ali)
-2.9
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-4.15
Class (SILICOS-IT)
Slightly 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)
-4.98
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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