CAS RN: 670220-88-9

Crenolanib

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  • Product code: starshine_CAS670220-88-9
  • Purity/Analytical Methods: >99.0%
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670220-88-9 / 1-[2-[5-[(3-methyloxetan-3-yl)methoxy]benzimidazol-1-yl]quinolin-8-yl]piperidin-4-amine

Standard CAS: 670220-88-9 Multi CAS: Yes

Basic Information

CAS
670220-88-9
Multi CAS
Yes
Molecular Formula
C26H29N5O2
Molecular Weight
443.500000
Exact Mass
443.232125
InChI
InChI=1S/C26H29N5O2/c1-26(14-32-15-26)16-33-20-6-7-22-21(13-20)28-17-31(22)24-8-5-18-3-2-4-23(25(18)29-24)30-11-9-19(27)10-12-30/h2-8,13,17,19H,9-12,14-16,27H2,1H3
InChIKey
DYNHJHQFHQTFTP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
19
Fraction Csp3
0.38
Rotatable bonds
5
H-bond acceptors
7
H-bond donors
1
Molar refractivity
130.21
TPSA
78.43

LogP / Solubility

WLOGP
3.92
MLOGP
3.48
XLogP3
3.7
Consensus LogP
3.7
Log S (ESOL)
-5.15
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.02
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.39
Class (SILICOS-IT)
Insoluble

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)
-2.64

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4

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