CAS RN: 1509929-23-0

Pyridine, 2-[(4S,5R)-4,5-dihydro-4,5-diphenyl-2-oxazolyl]-6-phenyl-

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  • Product code: starshine_CAS1509929-23-0
  • Purity/Analytical Methods: >99.0%
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1509929-23-0 / (4S,5R)-4,5-diphenyl-2-(6-phenyl-2-pyridinyl)-4,5-dihydro-1,3-oxazole

Standard CAS: 1509929-23-0 Multi CAS: No

Basic Information

CAS
1509929-23-0
Multi CAS
No
Molecular Formula
C26H20N2O
Molecular Weight
376.400000
Exact Mass
376.157563
SMILES
C1=CC=C(C=C1)[C@H]2[C@H](OC(=N2)C3=CC=CC(=N3)C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C26H20N2O/c1-4-11-19(12-5-1)22-17-10-18-23(27-22)26-28-24(20-13-6-2-7-14-20)25(29-26)21-15-8-3-9-16-21/h1-18,24-25H/t24-,25+/m0/s1
InChIKey
GEGIOXAHQGYSFZ-LOSJGSFVSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
24
Fraction Csp3
0.08
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
115.66
TPSA
34.48

LogP / Solubility

WLOGP
6.01
MLOGP
5.31
XLogP3
5.6
Consensus LogP
5.64
Log S (ESOL)
-6.31
Class (ESOL)
Insoluble
Log S (Ali)
-6.98
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.57
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.75

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5

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