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CAS 1884128-70-4 INDEX NAME NOT YET ASSIGNED molecular structure lightbox
CAS RN: 1884128-70-4

INDEX NAME NOT YET ASSIGNED

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  • Product code: starshine_CAS1884128-70-4
  • Purity/Analytical Methods: >99.0%
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1884128-70-4 / (4R,5S)-2-[2-[(4R,5S)-4,5-diphenyl-4,5-dihydro-1,3-oxazol-2-yl]-1-phenylpropan-2-yl]-4,5-diphenyl-4,5-dihydro-1,3-oxazole

Standard CAS: 1884128-70-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1884128-70-4
Multi CAS
No
Molecular Formula
C39H34N2O2
Molecular Weight
562.700000
Exact Mass
562.262028
SMILES
CC(CC1=CC=CC=C1)(C2=N[C@@H]([C@@H](O2)C3=CC=CC=C3)C4=CC=CC=C4)C5=N[C@@H]([C@@H](O5)C6=CC=CC=C6)C7=CC=CC=C7
InChI
InChI=1S/C39H34N2O2/c1-39(27-28-17-7-2-8-18-28,37-40-33(29-19-9-3-10-20-29)35(42-37)31-23-13-5-14-24-31)38-41-34(30-21-11-4-12-22-30)36(43-38)32-25-15-6-16-26-32/h2-26,33-36H,27H2,1H3/t33-,34-,35+,36+/m1/s1
InChIKey
IGVIJCJVSBUFQB-NWJWHWDBSA-N

Computed Properties

Structural Parameters

Heavy atom count
43
Aromatic heavy atom count
30
Fraction Csp3
0.18
Rotatable bonds
8
H-bond acceptors
4
Molar refractivity
172.02
TPSA
43.18

LogP / Solubility

WLOGP
9.06
MLOGP
8.01
XLogP3
8.3
Consensus LogP
8.46
Log S (ESOL)
-9.02
Class (ESOL)
Insoluble
Log S (Ali)
-10.71
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.8
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.28

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
8

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