![CAS 2241838-28-6 1,2-Benzisoxazol-3-amine, 4-[(2-chloro-5-fluorophenyl)methoxy]-N-3-pyridinyl- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2241838-28-6.gif)
CAS RN: 2241838-28-6
1,2-Benzisoxazol-3-amine, 4-[(2-chloro-5-fluorophenyl)methoxy]-N-3-pyridinyl-
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS2241838-28-6
- Purity/Analytical Methods: >99.0%
2241838-28-6 / 4-[(2-chloro-5-fluorophenyl)methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine
Basic Information
CAS
2241838-28-6
Multi CAS
No
Molecular Formula
C19H13ClFN3O2
Molecular Weight
369.800000
Exact Mass
369.068033
SMILES
C1=CC2=C(C(=C1)OCC3=C(C=CC(=C3)F)Cl)C(=NO2)NC4=CN=CC=C4
InChI
InChI=1S/C19H13ClFN3O2/c20-15-7-6-13(21)9-12(15)11-25-16-4-1-5-17-18(16)19(24-26-17)23-14-3-2-8-22-10-14/h1-10H,11H2,(H,23,24)
InChIKey
VZWFUUUUCXTDJT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
21
Fraction Csp3
0.05
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
1
Molar refractivity
97.27
TPSA
60.18
LogP / Solubility
WLOGP
5.34
MLOGP
4.72
XLogP3
4.7
Consensus LogP
4.92
Log S (ESOL)
-5.76
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.45
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.09
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)
-1.19
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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