CAS RN: 2305752-57-0
Sphynolactone-7
Product Availability
Choose a grade to view its available package options.
2 package records2 with current stock1 grade group
- Product code: ICTP2745
- Purity/Analytical Methods: >98.0%(HPLC)
2305752-57-0 / (4-methyl-5-oxo-2H-furan-2-yl) 4-(4-butoxyphenyl)sulfonylpiperazine-1-carboxylate
Basic Information
CAS
2305752-57-0
Multi CAS
No
Molecular Formula
C20H26N2O7S
Molecular Weight
438.500000
Exact Mass
438.146072
SMILES
CCCCOC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)C(=O)OC3C=C(C(=O)O3)C
InChI
InChI=1S/C20H26N2O7S/c1-3-4-13-27-16-5-7-17(8-6-16)30(25,26)22-11-9-21(10-12-22)20(24)29-18-14-15(2)19(23)28-18/h5-8,14,18H,3-4,9-13H2,1-2H3
InChIKey
GGAPQPVAXJSNFU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
7
H-bond acceptors
7
Molar refractivity
107.29
TPSA
102.45
LogP / Solubility
WLOGP
2.14
MLOGP
1.91
XLogP3
2.5
Consensus LogP
2.18
Log S (ESOL)
-3.59
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.7
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.12
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.88
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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