CAS RN: 894002-50-7
LDN-212320
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS894002-50-7
- Purity/Analytical Methods: >99.0%
894002-50-7 / 3-[(2-methylphenyl)methylsulfanyl]-6-pyridin-2-ylpyridazine
Basic Information
CAS
894002-50-7
Multi CAS
Yes
Molecular Formula
C17H15N3S
Molecular Weight
293.400000
Exact Mass
293.098669
InChI
InChI=1S/C17H15N3S/c1-13-6-2-3-7-14(13)12-21-17-10-9-16(19-20-17)15-8-4-5-11-18-15/h2-11H,12H2,1H3
InChIKey
DUUQLWDHNYFUPP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
18
Fraction Csp3
0.12
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
86
TPSA
38.67
LogP / Solubility
WLOGP
4.14
MLOGP
3.65
XLogP3
3.2
Consensus LogP
3.66
Log S (ESOL)
-4.64
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.95
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.48
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.57
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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