CAS RN: 959551-10-1
NIH-12848
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2 package records1 with current stock2 grade groups
- Product code: starshine_CAS959551-10-1
- Purity/Analytical Methods: >99.0%
959551-10-1 / N-(thiophen-2-ylmethyl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine
Basic Information
CAS
959551-10-1
Multi CAS
No
Molecular Formula
C20F3H14N3S
Molecular Weight
385.400000
Exact Mass
385.086053
InChI
InChI=1S/C20H14F3N3S/c21-20(22,23)16-9-3-1-7-14(16)19-25-17-10-4-2-8-15(17)18(26-19)24-12-13-6-5-11-27-13/h1-11H,12H2,(H,24,25,26)
InChIKey
QBDAEJRHUCSSPR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
21
Fraction Csp3
0.1
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
101.62
TPSA
37.81
LogP / Solubility
WLOGP
5.99
MLOGP
5.29
XLogP3
5.6
Consensus LogP
5.63
Log S (ESOL)
-6.31
Class (ESOL)
Insoluble
Log S (Ali)
-7.04
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.62
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
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)
-0.82
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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- CAS RN: 959573-27-4
- Product Code: starshine_CAS959573-27-4
- Purity/Analytical method: >99.0%
