CAS RN: 85547-56-4
4,4′-(1,3-Propanediyldi-4,1-piperazinediyl)bis(7-chloroquinoline) phosphate
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- Product code: starshine_CAS85547-56-4
- Purity/Analytical Methods: >99.0%
85547-56-4 / 7-chloro-4-[4-[3-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]propyl]piperazin-1-yl]quinoline;phosphoric acid
Basic Information
CAS
85547-56-4
Multi CAS
Yes
Molecular Formula
C29H35CL2N6O4P
Molecular Weight
633.500000
Exact Mass
632.183446
InChI
InChI=1S/C29H32Cl2N6.H3O4P/c30-22-2-4-24-26(20-22)32-8-6-28(24)36-16-12-34(13-17-36)10-1-11-35-14-18-37(19-15-35)29-7-9-33-27-21-23(31)3-5-25(27)29;1-5(2,3)4/h2-9,20-21H,1,10-19H2;(H3,1,2,3,4)
InChIKey
KATNPMSTHHZOTK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
42
Aromatic heavy atom count
20
Fraction Csp3
0.38
Rotatable bonds
6
H-bond acceptors
7
H-bond donors
3
Molar refractivity
169.69
TPSA
116.5
LogP / Solubility
WLOGP
4.5
MLOGP
4.01
XLogP3
4.5
Consensus LogP
4.34
Log S (ESOL)
-6.56
Class (ESOL)
Insoluble
Log S (Ali)
-8
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.23
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.39
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5
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