CAS RN: 209589-59-3
S-Methyl-L-thiocitrulline dihydrochloride
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251210 | 5mg / 20mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS209589-59-3
- Purity/Analytical Methods: >99.0%
209589-59-3 / (2S)-2-amino-5-[[amino(methylsulfanyl)methylidene]amino]pentanoic acid;dihydrochloride
Basic Information
CAS
209589-59-3
Multi CAS
No
Molecular Formula
C7H17Cl2N3O2S
Molecular Weight
278.200000
Exact Mass
277.041853
SMILES
CSC(=NCCC[C@@H](C(=O)O)N)N.Cl.Cl
InChI
InChI=1S/C7H15N3O2S.2ClH/c1-13-7(9)10-4-2-3-5(8)6(11)12;;/h5H,2-4,8H2,1H3,(H2,9,10)(H,11,12);2*1H/t5-;;/m0../s1
InChIKey
JNZHDSKJUXGYRG-XRIGFGBMSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Fraction Csp3
0.71
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
3
Molar refractivity
69.35
TPSA
101.7
LogP / Solubility
WLOGP
0.7
MLOGP
0.63
XLogP3
0.7
Consensus LogP
0.68
Log S (ESOL)
-1.68
Class (ESOL)
Soluble
Log S (Ali)
-2.35
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.65
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)
-3.92
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2
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