CAS RN: 98116-53-1
Sulukast
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.20251121 | 1mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS98116-53-1
- Purity/Analytical Methods: >99.0%
98116-53-1 / 3-[(1S,2R,3E,5Z)-1-hydroxy-1-[3-(2H-tetrazol-5-yl)phenyl]pentadeca-3,5-dien-2-yl]sulfanylpropanoic acid
Basic Information
CAS
98116-53-1
Multi CAS
Yes
Molecular Formula
C25H36N4O3S
Molecular Weight
472.600000
Exact Mass
472.250812
InChI
InChI=1S/C25H36N4O3S/c1-2-3-4-5-6-7-8-9-10-11-12-16-22(33-18-17-23(30)31)24(32)20-14-13-15-21(19-20)25-26-28-29-27-25/h10-16,19,22,24,32H,2-9,17-18H2,1H3,(H,30,31)(H,26,27,28,29)/b11-10-,16-12+/t22-,24+/m1/s1
InChIKey
YPHOSUPSOWQQCB-AFOLHBCXSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
11
Fraction Csp3
0.52
Rotatable bonds
17
H-bond acceptors
6
H-bond donors
3
Molar refractivity
133.96
TPSA
111.99
LogP / Solubility
WLOGP
5.73
MLOGP
5.07
XLogP3
6.2
Consensus LogP
5.67
Log S (ESOL)
-5.5
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.57
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.53
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.54
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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