CAS RN: 415678-56-7
“(2R,5S)-5-Benzyl-3-methyl-2-(5-methylfuran-2-yl)imidazolidin-4-one Hydrochloride”
Product Availability
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4 package records2 with current stock1 grade group
- Product code: starshine_CAS415678-56-7
- Purity/Analytical Methods: >99.0%
415678-56-7 / (2R,5S)-5-benzyl-3-methyl-2-(5-methylfuran-2-yl)imidazolidin-4-one
Basic Information
CAS
415678-56-7
Multi CAS
No
Molecular Formula
C16H18N2O2
Molecular Weight
270.330000
Exact Mass
270.136828
InChI
InChI=1S/C16H18N2O2/c1-11-8-9-14(20-11)15-17-13(16(19)18(15)2)10-12-6-4-3-5-7-12/h3-9,13,15,17H,10H2,1-2H3/t13-,15+/m0/s1
InChIKey
IQIMPHPFMHVWBZ-DZGCQCFKSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
11
Fraction Csp3
0.31
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
76.03
TPSA
45.48
LogP / Solubility
WLOGP
2.26
MLOGP
2
XLogP3
2.2
Consensus LogP
2.15
Log S (ESOL)
-3.15
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.41
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.65
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.76
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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