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CAS 1268674-16-3 5-(furan-2-yl)-N-(4-(pyridin-4-yl)butyl)isoxazole-3-carboxaMide molecular structure lightbox
CAS RN: 1268674-16-3

5-(furan-2-yl)-N-(4-(pyridin-4-yl)butyl)isoxazole-3-carboxaMide

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  • Product code: starshine_CAS1268674-16-3
  • Purity/Analytical Methods: >99.0%
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1268674-16-3 / 5-(furan-2-yl)-N-(4-pyridin-4-ylbutyl)-1,2-oxazole-3-carboxamide

Standard CAS: 1268674-16-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1268674-16-3
Multi CAS
No
Molecular Formula
C17H17N3O3
Molecular Weight
311.330000
Exact Mass
311.126991
SMILES
C1=COC(=C1)C2=CC(=NO2)C(=O)NCCCCC3=CC=NC=C3
InChI
InChI=1S/C17H17N3O3/c21-17(14-12-16(23-20-14)15-5-3-11-22-15)19-8-2-1-4-13-6-9-18-10-7-13/h3,5-7,9-12H,1-2,4,8H2,(H,19,21)
InChIKey
HHXZAPLRXAUTOZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
16
Fraction Csp3
0.24
Rotatable bonds
7
H-bond acceptors
5
H-bond donors
1
Molar refractivity
83.71
TPSA
81.16

LogP / Solubility

WLOGP
3.08
MLOGP
2.73
XLogP3
2.3
Consensus LogP
2.7
Log S (ESOL)
-3.76
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.34
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.08
Class (SILICOS-IT)
Slightly soluble

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
No
Log Kp (skin permeation)
-2.43

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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