CAS RN: 21746-40-7
N-PROPYLMALEIMIDE
Product Availability
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7 package records6 with current stock2 grade groups
- Product code: starshine_CAS21746-40-7
- Purity/Analytical Methods: >99.0%
21746-40-7 / 1-propylpyrrole-2,5-dione
Basic Information
CAS
21746-40-7
Multi CAS
No
Molecular Formula
C7H9NO2
Molecular Weight
139.150000
Exact Mass
139.063329
SMILES
CCCN1C(=O)C=CC1=O
InChI
InChI=1S/C7H9NO2/c1-2-5-8-6(9)3-4-7(8)10/h3-4H,2,5H2,1H3
InChIKey
DABFKTHTXOELJF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
0.43
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
36.15
TPSA
37.38
LogP / Solubility
WLOGP
0.32
MLOGP
0.28
XLogP3
1.4
Consensus LogP
0.67
Log S (ESOL)
-0.77
Class (ESOL)
Very soluble
Log S (Ali)
-0.93
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1.07
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.34
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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