CAS RN: 139-91-3
Furaltadone
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS139-91-3
- Purity/Analytical Methods: >99.0%
139-91-3 / 5-(morpholin-4-ylmethyl)-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one
Basic Information
CAS
139-91-3
Multi CAS
No
Molecular Formula
C13H16N4O6
Molecular Weight
324.290000
Exact Mass
324.106984
SMILES
C1COCCN1CC2CN(C(=O)O2)/N=C/C3=CC=C(O3)[N+](=O)[O-]
InChI
InChI=1S/C13H16N4O6/c18-13-16(14-7-10-1-2-12(22-10)17(19)20)9-11(23-13)8-15-3-5-21-6-4-15/h1-2,7,11H,3-6,8-9H2/b14-7+
InChIKey
YVQVOQKFMFRVGR-VGOFMYFVSA-N
Physical Properties
Physical Description
Yellow solid; [Merck Index]
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
5
Fraction Csp3
0.54
Rotatable bonds
5
H-bond acceptors
8
Molar refractivity
77.19
TPSA
110.65
LogP / Solubility
WLOGP
0.67
MLOGP
0.61
XLogP3
0.8
Consensus LogP
0.69
Log S (ESOL)
-2.11
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.71
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.93
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.22
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
3
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501
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