CAS RN: 81045-50-3
Pivopril
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251030 | 1mg / 5mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS81045-50-3
- Purity/Analytical Methods: >99.0%
81045-50-3 / 2-[cyclopentyl-[3-(2,2-dimethylpropanoylsulfanyl)-2-methylpropanoyl]amino]acetic acid
Basic Information
CAS
81045-50-3
Multi CAS
Yes
Molecular Formula
C16H27NO4S
Molecular Weight
329.500000
Exact Mass
329.166080
InChI
InChI=1S/C16H27NO4S/c1-11(10-22-15(21)16(2,3)4)14(20)17(9-13(18)19)12-7-5-6-8-12/h11-12H,5-10H2,1-4H3,(H,18,19)
InChIKey
XRKXJJYSKUIIEN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Fraction Csp3
0.81
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
1
Molar refractivity
87.69
TPSA
74.68
LogP / Solubility
WLOGP
2.78
MLOGP
2.47
XLogP3
2.9
Consensus LogP
2.72
Log S (ESOL)
-3.24
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.27
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.83
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.75
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3
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