CAS RN: 2227548-95-8
SLC13A5-IN-1
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS2227548-95-8
- Purity/Analytical Methods: >99.0%
2227548-95-8 / N-[(4-chlorophenyl)methyl]-1-(3,5-dichlorophenyl)sulfonylpiperidine-4-carboxamide
Basic Information
CAS
2227548-95-8
Multi CAS
No
Molecular Formula
C19H19Cl3N2O3S
Molecular Weight
461.800000
Exact Mass
460.018197
SMILES
C1CN(CCC1C(=O)NCC2=CC=C(C=C2)Cl)S(=O)(=O)C3=CC(=CC(=C3)Cl)Cl
InChI
InChI=1S/C19H19Cl3N2O3S/c20-15-3-1-13(2-4-15)12-23-19(25)14-5-7-24(8-6-14)28(26,27)18-10-16(21)9-17(22)11-18/h1-4,9-11,14H,5-8,12H2,(H,23,25)
InChIKey
NPEIWANTVUZMJV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.32
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
111.24
TPSA
66.48
LogP / Solubility
WLOGP
4.36
MLOGP
3.87
XLogP3
4.2
Consensus LogP
4.14
Log S (ESOL)
-5.44
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.5
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.88
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
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)
-2.44
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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