CAS RN: 375345-95-2

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  • Product code: starshine_CAS375345-95-2
  • Purity/Analytical Methods: >99.0%
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375345-95-2 / N-[(2R)-2-[4-[4-[2-(methanesulfonamido)ethyl]phenyl]phenyl]propyl]propane-2-sulfonamide

Standard CAS: 375345-95-2 Multi CAS: Yes

Basic Information

CAS
375345-95-2
Multi CAS
Yes
Molecular Formula
C21H30N2O4S2
Molecular Weight
438.600000
Exact Mass
438.164700
InChI
InChI=1S/C21H30N2O4S2/c1-16(2)29(26,27)23-15-17(3)19-9-11-21(12-10-19)20-7-5-18(6-8-20)13-14-22-28(4,24)25/h5-12,16-17,22-23H,13-15H2,1-4H3/t17-/m0/s1
InChIKey
ULRDYYKSPCRXAJ-KRWDZBQOSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
12
Fraction Csp3
0.43
Rotatable bonds
10
H-bond acceptors
4
H-bond donors
2
Molar refractivity
118.9
TPSA
92.34

LogP / Solubility

WLOGP
2.88
MLOGP
2.56
XLogP3
3.4
Consensus LogP
2.95
Log S (ESOL)
-4.02
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.23
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.1
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)
-3.35

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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