CAS RN: 394694-98-5
3-Fluoro-N’-((5-nitrothiophen-2-yl)methylene)benzohydrazide
Product Availability
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5 package records4 with current stock1 grade group
- Product code: LINF913706
394694-98-5 / 3-fluoro-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
Basic Information
CAS
394694-98-5
Multi CAS
Yes
Molecular Formula
C12FH8N3O3S
Molecular Weight
293.280000
Exact Mass
293.027040
InChI
InChI=1S/C12H8FN3O3S/c13-9-3-1-2-8(6-9)12(17)15-14-7-10-4-5-11(20-10)16(18)19/h1-7H,(H,15,17)/b14-7+
InChIKey
QDYQZMWFIYLMNX-VGOFMYFVSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
11
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
72.43
TPSA
84.6
LogP / Solubility
WLOGP
2.56
MLOGP
2.26
XLogP3
3.1
Consensus LogP
2.64
Log S (ESOL)
-3.41
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.81
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.17
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)
-2.69
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
1.5
