CAS RN: 820223-77-6
PF-00356231 hydrochloride
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.20251012 | 1mg / 5mg / 10mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS820223-77-6
- Purity/Analytical Methods: >99.0%
820223-77-6 / 3-phenyl-3-[[4-(4-pyridin-4-ylphenyl)thiophene-2-carbonyl]amino]propanoic acid;hydrochloride
Basic Information
CAS
820223-77-6
Multi CAS
Yes
Molecular Formula
C25H21CLN2O3S
Molecular Weight
465.000000
Exact Mass
464.096141
InChI
InChI=1S/C25H20N2O3S.ClH/c28-24(29)15-22(20-4-2-1-3-5-20)27-25(30)23-14-21(16-31-23)18-8-6-17(7-9-18)19-10-12-26-13-11-19;/h1-14,16,22H,15H2,(H,27,30)(H,28,29);1H/t22-;/m1./s1
InChIKey
AEKSZORLKGTXFF-VZYDHVRKSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
23
Fraction Csp3
0.08
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
2
Molar refractivity
129.14
TPSA
79.29
LogP / Solubility
WLOGP
5.84
MLOGP
5.18
XLogP3
5.84
Consensus LogP
5.62
Log S (ESOL)
-6.47
Class (ESOL)
Insoluble
Log S (Ali)
-7.59
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.37
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.41
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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