CAS RN: 1619994-69-2
BroMosporine
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5 package records3 with current stock2 grade groups
- Product code: starshine_CAS1619994-69-2
- Purity/Analytical Methods: >99.0%
1619994-69-2 / ethyl N-[6-[3-(methanesulfonamido)-4-methylphenyl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]carbamate
Basic Information
CAS
1619994-69-2
Multi CAS
No
Molecular Formula
C17H20N6O4S
Molecular Weight
404.400000
Exact Mass
404.126674
SMILES
CCOC(=O)NC1=CC(=NN2C1=NN=C2C)C3=CC(=C(C=C3)C)NS(=O)(=O)C
InChI
InChI=1S/C17H20N6O4S/c1-5-27-17(24)18-15-9-14(21-23-11(3)19-20-16(15)23)12-7-6-10(2)13(8-12)22-28(4,25)26/h6-9,22H,5H2,1-4H3,(H,18,24)
InChIKey
UYBRROMMFMPJAN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
15
Fraction Csp3
0.29
Rotatable bonds
5
H-bond acceptors
8
H-bond donors
2
Molar refractivity
104.8
TPSA
127.58
LogP / Solubility
WLOGP
2.35
MLOGP
2.09
XLogP3
1.1
Consensus LogP
1.85
Log S (ESOL)
-3.89
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.57
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.84
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)
-3.52
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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