CAS RN: 2634687-55-9
Oxazole, 2,2′-cyclobutylidenebis[4,5-dihydro-4-phenyl-, (4S,4’S)-
Product Availability
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3 package records1 with current stock1 grade group
- Product code: starshine_CAS2634687-55-9
- Purity/Analytical Methods: >99.0%
2634687-55-9 / (4S)-4-phenyl-2-[1-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]cyclobutyl]-4,5-dihydro-1,3-oxazole
Basic Information
CAS
2634687-55-9
Multi CAS
No
Molecular Formula
C22H22N2O2
Molecular Weight
346.400000
Exact Mass
346.168128
SMILES
C1CC(C1)(C2=N[C@H](CO2)C3=CC=CC=C3)C4=N[C@H](CO4)C5=CC=CC=C5
InChI
InChI=1S/C22H22N2O2/c1-3-8-16(9-4-1)18-14-25-20(23-18)22(12-7-13-22)21-24-19(15-26-21)17-10-5-2-6-11-17/h1-6,8-11,18-19H,7,12-15H2/t18-,19-/m1/s1
InChIKey
VMMCVSNWSKPHPC-RTBURBONSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.36
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
101.42
TPSA
43.18
LogP / Solubility
WLOGP
4.5
MLOGP
3.97
XLogP3
3.8
Consensus LogP
4.09
Log S (ESOL)
-4.9
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.65
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.12
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.64
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5
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