CAS RN: 2973-09-3
N-Butylmaleimide
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS2973-09-3
- Purity/Analytical Methods: >99.0%
2973-09-3 / 1-butylpyrrole-2,5-dione
Basic Information
CAS
2973-09-3
Multi CAS
Yes
Molecular Formula
C8H11NO2
Molecular Weight
153.180000
Exact Mass
153.078979
InChI
InChI=1S/C8H11NO2/c1-2-3-6-9-7(10)4-5-8(9)11/h4-5H,2-3,6H2,1H3
InChIKey
JNPCNDJVEUEFBO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
40.77
TPSA
37.38
LogP / Solubility
WLOGP
0.71
MLOGP
0.62
XLogP3
1.6
Consensus LogP
0.98
Log S (ESOL)
-1.04
Class (ESOL)
Soluble
Log S (Ali)
-1.33
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.61
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)
-3.15
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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