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CAS RN: 330955-59-4
3-(1-CYCLOHEXYL-1 H-BENZOIMIDAZOL-2-YLSULFANYL)-PROPIONIC ACID
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.20260603 | 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS330955-59-4
- Purity/Analytical Methods: >99.0%
330955-59-4 / 3-(1-cyclohexylbenzimidazol-2-yl)sulfanylpropanoic acid
Basic Information
CAS
330955-59-4
Multi CAS
No
Molecular Formula
C16H20N2O2S
Molecular Weight
304.400000
Exact Mass
304.124549
InChI
InChI=1S/C16H20N2O2S/c19-15(20)10-11-21-16-17-13-8-4-5-9-14(13)18(16)12-6-2-1-3-7-12/h4-5,8-9,12H,1-3,6-7,10-11H2,(H,19,20)
InChIKey
QPHBYFQFLMXRFV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
9
Fraction Csp3
0.5
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
1
Molar refractivity
84.83
TPSA
55.12
LogP / Solubility
WLOGP
4.11
MLOGP
3.63
XLogP3
3.5
Consensus LogP
3.75
Log S (ESOL)
-4.3
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.02
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.65
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.66
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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