CAS RN: 537705-08-1
CP-724714
Product Availability
Choose a grade to view its available package options.
6 package records4 with current stock2 grade groups
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260118 | 1ml | In stock | Inquiry |
- Product code: starshine_CAS537705-08-1
- Purity/Analytical Methods: >99.0%
537705-08-1 / 2-methoxy-N-[(E)-3-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]prop-2-enyl]acetamide
Basic Information
CAS
537705-08-1
Multi CAS
Yes
Molecular Formula
C27H27N5O3
Molecular Weight
469.500000
Exact Mass
469.211390
InChI
InChI=1S/C27H27N5O3/c1-18-13-21(8-11-25(18)35-22-9-6-19(2)29-15-22)32-27-23-14-20(7-10-24(23)30-17-31-27)5-4-12-28-26(33)16-34-3/h4-11,13-15,17H,12,16H2,1-3H3,(H,28,33)(H,30,31,32)/b5-4+
InChIKey
LLVZBTWPGQVVLW-SNAWJCMRSA-N
Computed Properties
Structural Parameters
Heavy atom count
35
Aromatic heavy atom count
22
Fraction Csp3
0.19
Rotatable bonds
9
H-bond acceptors
7
H-bond donors
2
Molar refractivity
136.97
TPSA
98.26
LogP / Solubility
WLOGP
4.95
MLOGP
4.39
XLogP3
4.3
Consensus LogP
4.55
Log S (ESOL)
-5.74
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.99
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.9
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)
-2.07
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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