CAS RN: 251356-45-3
SU 16f
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250807 | 1mg / 5mg / 10mg / 25mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS251356-45-3
- Purity/Analytical Methods: >99.0%
251356-45-3 / 3-[2,4-dimethyl-5-[(Z)-(2-oxo-6-phenyl-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid
Basic Information
CAS
251356-45-3
Multi CAS
No
Molecular Formula
C24H22N2O3
Molecular Weight
386.400000
Exact Mass
386.163043
SMILES
CC1=C(NC(=C1CCC(=O)O)C)/C=C\2/C3=C(C=C(C=C3)C4=CC=CC=C4)NC2=O
InChI
InChI=1S/C24H22N2O3/c1-14-18(10-11-23(27)28)15(2)25-21(14)13-20-19-9-8-17(12-22(19)26-24(20)29)16-6-4-3-5-7-16/h3-9,12-13,25H,10-11H2,1-2H3,(H,26,29)(H,27,28)/b20-13-
InChIKey
APYYTEJNOZQZNA-MOSHPQCFSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
17
Fraction Csp3
0.17
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
3
Molar refractivity
114.6
TPSA
82.19
LogP / Solubility
WLOGP
4.81
MLOGP
4.25
XLogP3
3.9
Consensus LogP
4.32
Log S (ESOL)
-5.37
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.2
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.76
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.66
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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