61788-46-3 / N'-[2-[benzyl(methyl)amino]acetyl]-2-(4-fluorophenyl)acetohydrazide
Basic Information
CAS
61788-46-3
Multi CAS
No
Molecular Formula
C18FH20N3O2
Molecular Weight
329.400000
Exact Mass
329.153955
InChI
InChI=1S/C18H20FN3O2/c1-22(12-15-5-3-2-4-6-15)13-18(24)21-20-17(23)11-14-7-9-16(19)10-8-14/h2-10H,11-13H2,1H3,(H,20,23)(H,21,24)
InChIKey
XWGHKIMKBSFNHM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.22
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
2
Molar refractivity
89.17
TPSA
61.44
LogP / Solubility
WLOGP
1.65
MLOGP
1.47
XLogP3
2.3
Consensus LogP
1.81
Log S (ESOL)
-2.89
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.45
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.89
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.56
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
2.5
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