CAS RN: 581809-67-8
1-(4-(TRIFLUOROMETHYL)BENZYL)-3-(ISOQUINOLIN-5-YL)UREA
Product Availability
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6 package records6 with current stock1 grade group
- Product code: starshine_CAS581809-67-8
- Purity/Analytical Methods: >99.0%
581809-67-8 / 1-isoquinolin-5-yl-3-[[4-(trifluoromethyl)phenyl]methyl]urea
Basic Information
CAS
581809-67-8
Multi CAS
No
Molecular Formula
C18F3H14N3O
Molecular Weight
345.300000
Exact Mass
345.108897
InChI
InChI=1S/C18H14F3N3O/c19-18(20,21)14-6-4-12(5-7-14)10-23-17(25)24-16-3-1-2-13-11-22-9-8-15(13)16/h1-9,11H,10H2,(H2,23,24,25)
InChIKey
SJGVXVZUSQLLJB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
16
Fraction Csp3
0.11
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
89.05
TPSA
54.02
LogP / Solubility
WLOGP
4.58
MLOGP
4.04
XLogP3
3.5
Consensus LogP
4.04
Log S (ESOL)
-5.14
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.7
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.06
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
No
Log Kp (skin permeation)
-1.58
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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