CAS RN: 31992-43-5
1-(3-AMINOPHENYL)PYRROLIDIN-2-ONE
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS31992-43-5
- Purity/Analytical Methods: >99.0%
31992-43-5 / 1-(4-aminophenyl)pyrrolidin-2-one
Basic Information
CAS
31992-43-5
Multi CAS
Yes
Molecular Formula
C10H12N2O
Molecular Weight
176.210000
Exact Mass
176.094963
InChI
InChI=1S/C10H12N2O/c11-8-3-1-4-9(7-8)12-6-2-5-10(12)13/h1,3-4,7H,2,5-6,11H2
InChIKey
ZQGGRBIDRBYUJS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
52.44
TPSA
46.33
LogP / Solubility
WLOGP
1.4
MLOGP
1.23
XLogP3
0.7
Consensus LogP
1.11
Log S (ESOL)
-2.09
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.01
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.08
Class (SILICOS-IT)
Moderately 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)
-2.8
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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