CAS RN: 1695562-36-7
(S)-2-acetamido-3-(4-methylbenzoylthio)propanoic acid
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4 package records1 with current stock2 grade groups
- Product code: starshine_CAS1695562-36-7
- Purity/Analytical Methods: >99.0%
1695562-36-7 / (2R)-2-acetamido-3-(4-methylbenzoyl)sulfanylpropanoic acid
Basic Information
CAS
1695562-36-7
Multi CAS
No
Molecular Formula
C13H15NO4S
Molecular Weight
281.330000
Exact Mass
281.072179
SMILES
CC1=CC=C(C=C1)C(=O)SC[C@@H](C(=O)O)NC(=O)C
InChI
InChI=1S/C13H15NO4S/c1-8-3-5-10(6-4-8)13(18)19-7-11(12(16)17)14-9(2)15/h3-6,11H,7H2,1-2H3,(H,14,15)(H,16,17)/t11-/m0/s1
InChIKey
QHXPWGXGEBJOCG-NSHDSACASA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.31
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
2
Molar refractivity
73.21
TPSA
83.47
LogP / Solubility
WLOGP
1.46
MLOGP
1.29
XLogP3
1.6
Consensus LogP
1.45
Log S (ESOL)
-2.41
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.92
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.3
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.4
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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