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CAS 648903-57-5 BAY 61-3606 (dihydrochloride) molecular structure lightbox
CAS RN: 648903-57-5

BAY 61-3606 (dihydrochloride)

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  • Product code: starshine_CAS648903-57-5
  • Purity/Analytical Methods: >99.0%
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648903-57-5 / 2-[[7-(3,4-dimethoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]amino]pyridine-3-carboxamide;dihydrochloride

Standard CAS: 648903-57-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
648903-57-5
Multi CAS
Yes
Molecular Formula
C20H20CL2N6O3
Molecular Weight
463.300000
Exact Mass
462.097394
InChI
InChI=1S/C20H18N6O3.2ClH/c1-28-15-6-5-12(10-16(15)29-2)14-11-17-22-8-9-26(17)20(24-14)25-19-13(18(21)27)4-3-7-23-19;;/h3-11H,1-2H3,(H2,21,27)(H,23,24,25);2*1H
InChIKey
SPMFEULFGGPQLN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
21
Fraction Csp3
0.1
Rotatable bonds
6
H-bond acceptors
8
H-bond donors
2
Molar refractivity
122.06
TPSA
116.66

LogP / Solubility

WLOGP
3.49
MLOGP
3.11
XLogP3
3.49
Consensus LogP
3.36
Log S (ESOL)
-5.02
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.88
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.29
Class (SILICOS-IT)
Insoluble

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
Yes
Log Kp (skin permeation)
-3.07

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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