CAS RN: 21921-33-5
1-isopropyl-2-imidazolidinone(SALTDATA: FREE)
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5 package records3 with current stock1 grade group
- Product code: starshine_CAS21921-33-5
- Purity/Analytical Methods: >99.0%
21921-33-5 / 1-propan-2-ylimidazolidin-2-one
Basic Information
CAS
21921-33-5
Multi CAS
No
Molecular Formula
C6H12N2O
Molecular Weight
128.170000
Exact Mass
128.094963
SMILES
CC(C)N1CCNC1=O
InChI
InChI=1S/C6H12N2O/c1-5(2)8-4-3-7-6(8)9/h5H,3-4H2,1-2H3,(H,7,9)
InChIKey
RTPNQRLGWKMEEK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
0.83
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
35.24
TPSA
32.34
LogP / Solubility
WLOGP
0.42
MLOGP
0.36
XLogP3
0.1
Consensus LogP
0.29
Log S (ESOL)
-0.83
Class (ESOL)
Very soluble
Log S (Ali)
-0.91
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.96
Class (SILICOS-IT)
Very 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)
-3.2
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
