CAS RN: 932359-76-7
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- Product code: starshine_CAS932359-76-7
- Purity/Analytical Methods: >99.0%
932359-76-7 / 8-chloro-4-[4-(3-chlorophenyl)piperazin-1-yl]cinnoline
Basic Information
CAS
932359-76-7
Multi CAS
No
Molecular Formula
C18H16CL2N4
Molecular Weight
359.200000
Exact Mass
358.075202
InChI
InChI=1S/C18H16Cl2N4/c19-13-3-1-4-14(11-13)23-7-9-24(10-8-23)17-12-21-22-18-15(17)5-2-6-16(18)20/h1-6,11-12H,7-10H2
InChIKey
DZGXRHIQXADSDH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
16
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
100.43
TPSA
32.26
LogP / Solubility
WLOGP
4.26
MLOGP
3.77
XLogP3
4.2
Consensus LogP
4.08
Log S (ESOL)
-5.11
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.58
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.77
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.88
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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