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CAS 13081-14-6 L-CYSTEINE-GLUTATHIONE DISULFIDE molecular structure lightbox
CAS RN: 13081-14-6

L-CYSTEINE-GLUTATHIONE DISULFIDE

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Batchno.20250114 5mg / 10mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS13081-14-6
  • Purity/Analytical Methods: >99.0%
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13081-14-6 / (2S)-2-amino-5-[[(2R)-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

Standard CAS: 13081-14-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
13081-14-6
Multi CAS
No
Molecular Formula
C13H22N4O8S2
Molecular Weight
426.500000
Exact Mass
426.087906
SMILES
C(CC(=O)N[C@@H](CSSC[C@@H](C(=O)O)N)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
InChI
InChI=1S/C13H22N4O8S2/c14-6(12(22)23)1-2-9(18)17-8(11(21)16-3-10(19)20)5-27-26-4-7(15)13(24)25/h6-8H,1-5,14-15H2,(H,16,21)(H,17,18)(H,19,20)(H,22,23)(H,24,25)/t6-,7-,8-/m0/s1
InChIKey
BNRXZEPOHPEEAS-FXQIFTODSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Fraction Csp3
0.62
Rotatable bonds
14
H-bond acceptors
9
H-bond donors
7
Molar refractivity
97.95
TPSA
222.14

LogP / Solubility

WLOGP
-2.34
MLOGP
-2.03
XLogP3
-7.7
Consensus LogP
-4.02
Log S (ESOL)
-0.08
Class (ESOL)
Very soluble
Log S (Ali)
-1.37
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.17
Class (SILICOS-IT)
Moderately 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)
-6.98

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
4

Safety & Transport

Pictogram(s)
Flammable Irritant
Signal
Danger
GHS Hazard Statements
H228 (50%): Flammable solid [Danger Flammable solids] H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P210, P240, P241, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P405, and P501

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