CAS RN: 2244881-69-2
2-Furancarboxamide, N-(4-hexylphenyl)-5-nitro-
Product Availability
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2 package records1 with current stock2 grade groups
- Product code: starshine_CAS2244881-69-2
- Purity/Analytical Methods: >99.0%
2244881-69-2 / N-(4-hexylphenyl)-5-nitrofuran-2-carboxamide
Basic Information
CAS
2244881-69-2
Multi CAS
No
Molecular Formula
C17H20N2O4
Molecular Weight
316.350000
Exact Mass
316.142307
SMILES
CCCCCCC1=CC=C(C=C1)NC(=O)C2=CC=C(O2)[N+](=O)[O-]
InChI
InChI=1S/C17H20N2O4/c1-2-3-4-5-6-13-7-9-14(10-8-13)18-17(20)15-11-12-16(23-15)19(21)22/h7-12H,2-6H2,1H3,(H,18,20)
InChIKey
WZVGWJZGQFSRBG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
11
Fraction Csp3
0.35
Rotatable bonds
8
H-bond acceptors
4
H-bond donors
1
Molar refractivity
87.6
TPSA
85.38
LogP / Solubility
WLOGP
4.56
MLOGP
4.03
XLogP3
5.3
Consensus LogP
4.63
Log S (ESOL)
-4.5
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.45
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.46
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
No
Log Kp (skin permeation)
-1.41
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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