CAS RN: 761437-28-9
TAE226 (NVP-TAE226)
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8 package records7 with current stock2 grade groups
- Product code: starshine_CAS761437-28-9
- Purity/Analytical Methods: >99.0%
761437-28-9 / 2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide
Basic Information
CAS
761437-28-9
Multi CAS
Yes
Molecular Formula
C23H25CLN6O3
Molecular Weight
468.900000
Exact Mass
468.167666
InChI
InChI=1S/C23H25ClN6O3/c1-25-22(31)16-5-3-4-6-18(16)27-21-17(24)14-26-23(29-21)28-19-8-7-15(13-20(19)32-2)30-9-11-33-12-10-30/h3-8,13-14H,9-12H2,1-2H3,(H,25,31)(H2,26,27,28,29)
InChIKey
UYJNQQDJUOUFQJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
18
Fraction Csp3
0.26
Rotatable bonds
7
H-bond acceptors
8
H-bond donors
3
Molar refractivity
129.47
TPSA
100.64
LogP / Solubility
WLOGP
3.82
MLOGP
3.4
XLogP3
4.1
Consensus LogP
3.77
Log S (ESOL)
-5.1
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.16
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.72
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.87
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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