CAS RN: 917879-39-1
Mk-2461 .
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS917879-39-1
- Purity/Analytical Methods: >99.0%
917879-39-1 / 14-[[1,4-dioxan-2-ylmethyl(methyl)sulfamoyl]amino]-5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
Basic Information
CAS
917879-39-1
Multi CAS
Yes
Molecular Formula
C24H25N5O5S
Molecular Weight
495.600000
Exact Mass
495.157640
InChI
InChI=1S/C24H25N5O5S/c1-28-13-18(12-26-28)17-9-22-23(25-11-17)6-4-16-3-5-19(10-21(16)24(22)30)27-35(31,32)29(2)14-20-15-33-7-8-34-20/h3-6,9-13,20,27H,7-8,14-15H2,1-2H3/t20-/m1/s1
InChIKey
JGEBLDKNWBUGRZ-HXUWFJFHSA-N
Computed Properties
Structural Parameters
Heavy atom count
35
Aromatic heavy atom count
20
Fraction Csp3
0.29
Rotatable bonds
6
H-bond acceptors
8
H-bond donors
1
Molar refractivity
133.45
TPSA
115.65
LogP / Solubility
WLOGP
2.15
MLOGP
1.93
XLogP3
1.2
Consensus LogP
1.76
Log S (ESOL)
-4.3
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.18
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.39
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)
-4.21
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
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