CAS RN: 852296-85-6
5-(4-FLUOROPHENYL)THIOPHENE-2-CARBOXYLI&
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- Product code: starshine_CAS852296-85-6
- Purity/Analytical Methods: >99.0%
852296-85-6 / 5-(4-fluorophenyl)thiophene-2-carbohydrazide
Basic Information
CAS
852296-85-6
Multi CAS
No
Molecular Formula
C11FH9N2OS
Molecular Weight
236.270000
Exact Mass
236.041962
InChI
InChI=1S/C11H9FN2OS/c12-8-3-1-7(2-4-8)9-5-6-10(16-9)11(15)14-13/h1-6H,13H2,(H,14,15)
InChIKey
XMNWZKXRDIGYBL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
11
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
61.37
TPSA
55.12
LogP / Solubility
WLOGP
2.16
MLOGP
1.9
XLogP3
2.2
Consensus LogP
2.09
Log S (ESOL)
-3.04
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.06
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.23
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
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
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