CAS RN: 56211-40-6
Torsemide
Product Availability
Choose a grade to view its available package options.
4 package records4 with current stock1 grade group
- Product code: ICTT2538
- Purity/Analytical Methods: >98.0%(T)(HPLC)
56211-40-6 / 1-[[4-(3-methylanilino)-3-pyridinyl]sulfonyl]-3-propan-2-ylurea
Basic Information
CAS
56211-40-6
Multi CAS
Yes
Molecular Formula
C16H20N4O3S
Molecular Weight
348.400000
Exact Mass
348.125612
InChI
InChI=1S/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21)
InChIKey
NGBFQHCMQULJNZ-UHFFFAOYSA-N
Physical Properties
Melting Point
163-164 °C
164 - 164 °C
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.25
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
3
Molar refractivity
92.69
TPSA
100.19
LogP / Solubility
WLOGP
2.53
MLOGP
2.24
XLogP3
2.7
Consensus LogP
2.49
Log S (ESOL)
-3.63
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.24
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.62
Class (SILICOS-IT)
Slightly soluble
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
No
Log Kp (skin permeation)
-3.05
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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