CAS RN: 125971-57-5
2-Benzylidene isobutyryl acetanilide
Product Availability
Available package options are listed below.
4 package records3 with current stock
- Product code: starshine_CAS125971-57-5
- Purity/Analytical Methods: >99.0%
125971-57-5 / (2Z)-2-benzylidene-4-methyl-3-oxo-N-phenylpentanamide
Basic Information
CAS
125971-57-5
Multi CAS
No
Molecular Formula
C19H19NO2
Molecular Weight
293.400000
Exact Mass
293.141579
SMILES
CC(C)C(=O)/C(=C/C1=CC=CC=C1)/C(=O)NC2=CC=CC=C2
InChI
InChI=1S/C19H19NO2/c1-14(2)18(21)17(13-15-9-5-3-6-10-15)19(22)20-16-11-7-4-8-12-16/h3-14H,1-2H3,(H,20,22)/b17-13-
InChIKey
SMUFHBOCNIUNPT-LGMDPLHJSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.16
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
1
Molar refractivity
89.34
TPSA
46.17
LogP / Solubility
WLOGP
3.93
MLOGP
3.47
XLogP3
4.7
Consensus LogP
4.03
Log S (ESOL)
-4.21
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.81
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.43
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)
-1.72
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
Safety & Transport
Pictogram(s)
Irritant
Environmental Hazard
Signal
Warning
GHS Hazard Statements
H317: May cause an allergic skin reaction [Warning Sensitization, Skin]
H411: Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
H411 (100%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P261, P272, P273, P280, P302+P352, P321, P333+P317, P362+P364, P391, and P501
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