CAS RN: 13411-16-0
NIFURPIRINOL
Product Availability
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5 package records3 with current stock1 grade group
- Product code: starshine_CAS13411-16-0
- Purity/Analytical Methods: >99.0%
13411-16-0 / [6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-2-pyridinyl]methanol
Basic Information
CAS
13411-16-0
Multi CAS
No
Molecular Formula
C12H10N2O4
Molecular Weight
246.220000
Exact Mass
246.064057
SMILES
C1=CC(=NC(=C1)/C=C/C2=CC=C(O2)[N+](=O)[O-])CO
InChI
InChI=1S/C12H10N2O4/c15-8-10-3-1-2-9(13-10)4-5-11-6-7-12(18-11)14(16)17/h1-7,15H,8H2/b5-4+
InChIKey
JQKHJQJVKRFMCO-SNAWJCMRSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
11
Fraction Csp3
0.08
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
64.45
TPSA
89.4
LogP / Solubility
WLOGP
2.25
MLOGP
1.98
XLogP3
1.1
Consensus LogP
1.78
Log S (ESOL)
-2.97
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.2
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.6
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.63
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264+P265, P280, P305+P351+P338, and P337+P317
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