CAS RN: 55288-30-7
S-(4-Nitrophenyl)-L-cysteine
Product Availability
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2 package records2 with current stock1 grade group
- Product code: ICTN0612
- Purity/Analytical Methods: >98.0%(T)
55288-30-7 / 2-amino-3-(4-nitrophenyl)sulfanylpropanoic acid
Basic Information
CAS
55288-30-7
Multi CAS
Yes
Molecular Formula
C9H10N2O4S
Molecular Weight
242.250000
Exact Mass
242.036128
InChI
InChI=1S/C9H10N2O4S/c10-8(9(12)13)5-16-7-3-1-6(2-4-7)11(14)15/h1-4,8H,5,10H2,(H,12,13)
InChIKey
WXMIOWSCOYJQOT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
2
Molar refractivity
59.43
TPSA
106.46
LogP / Solubility
WLOGP
1.1
MLOGP
0.97
XLogP3
-1.3
Consensus LogP
0.26
Log S (ESOL)
-1.98
Class (ESOL)
Soluble
Log S (Ali)
-2.34
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.75
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)
-3.42
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
