CAS RN: 29925-17-5
RO 20-1724
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS29925-17-5
- Purity/Analytical Methods: >99.0%
29925-17-5 / 4-[(3-butoxy-4-methoxyphenyl)methyl]imidazolidin-2-one
Basic Information
CAS
29925-17-5
Multi CAS
Yes
Molecular Formula
C15H22N2O3
Molecular Weight
278.350000
Exact Mass
278.163043
InChI
InChI=1S/C15H22N2O3/c1-3-4-7-20-14-9-11(5-6-13(14)19-2)8-12-10-16-15(18)17-12/h5-6,9,12H,3-4,7-8,10H2,1-2H3,(H2,16,17,18)
InChIKey
PDMUULPVBYQBBK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
7
H-bond acceptors
3
H-bond donors
2
Molar refractivity
77.42
TPSA
59.59
LogP / Solubility
WLOGP
2.1
MLOGP
1.86
XLogP3
2.4
Consensus LogP
2.12
Log S (ESOL)
-2.65
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.36
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.05
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.93
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2
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