![CAS 496775-95-2 2-[(2-phenylethyl)thio]nicotinic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/496775-95-2.gif)
CAS RN: 496775-95-2
2-[(2-phenylethyl)thio]nicotinic acid
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS496775-95-2
- Purity/Analytical Methods: >99.0%
496775-95-2 / 2-(2-phenylethylsulfanyl)pyridine-3-carboxylic acid
Basic Information
CAS
496775-95-2
Multi CAS
No
Molecular Formula
C14H13NO2S
Molecular Weight
259.330000
Exact Mass
259.066700
InChI
InChI=1S/C14H13NO2S/c16-14(17)12-7-4-9-15-13(12)18-10-8-11-5-2-1-3-6-11/h1-7,9H,8,10H2,(H,16,17)
InChIKey
UZERZZRWECLIKE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.14
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
72.07
TPSA
50.19
LogP / Solubility
WLOGP
3.11
MLOGP
2.75
XLogP3
3.2
Consensus LogP
3.02
Log S (ESOL)
-3.57
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.94
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.53
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.09
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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