CAS RN: 918639-08-4
Bosutinib Monohydrate
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS918639-08-4
- Purity/Analytical Methods: >99.0%
918639-08-4 / 4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile;hydrate
Basic Information
CAS
918639-08-4
Multi CAS
No
Molecular Formula
C26H31CL2N5O4
Molecular Weight
548.500000
Exact Mass
547.175310
InChI
InChI=1S/C26H29Cl2N5O3.H2O/c1-32-6-8-33(9-7-32)5-4-10-36-25-13-21-18(11-24(25)35-3)26(17(15-29)16-30-21)31-22-14-23(34-2)20(28)12-19(22)27;/h11-14,16H,4-10H2,1-3H3,(H,30,31);1H2
InChIKey
BXPOSPOKHGNMEP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
37
Aromatic heavy atom count
16
Fraction Csp3
0.38
Rotatable bonds
9
H-bond acceptors
8
H-bond donors
1
Molar refractivity
146.97
TPSA
114.38
LogP / Solubility
WLOGP
4.37
MLOGP
3.88
XLogP3
4.37
Consensus LogP
4.21
Log S (ESOL)
-5.72
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.21
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.93
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.97
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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