![CAS 67850-42-4 (2S)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propionic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/67850-42-4.gif)
CAS RN: 67850-42-4
(2S)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propionic acid
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS67850-42-4
- Purity/Analytical Methods: >99.0%
67850-42-4 / 3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoic acid
Basic Information
CAS
67850-42-4
Multi CAS
Yes
Molecular Formula
C18H18N2O4S
Molecular Weight
358.400000
Exact Mass
358.098728
InChI
InChI=1S/C18H18N2O4S/c1-12-6-8-14(9-7-12)25(23,24)20-17(18(21)22)10-13-11-19-16-5-3-2-4-15(13)16/h2-9,11,17,19-20H,10H2,1H3,(H,21,22)/t17-/m0/s1
InChIKey
LFRLEBFHLCJPDU-KRWDZBQOSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
15
Fraction Csp3
0.17
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
3
Molar refractivity
94.93
TPSA
99.26
LogP / Solubility
WLOGP
2.45
MLOGP
2.18
XLogP3
2.1
Consensus LogP
2.24
Log S (ESOL)
-3.65
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.27
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.74
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.17
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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