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CAS 2270178-45-3 INDEX NAME NOT YET ASSIGNED molecular structure lightbox
CAS RN: 2270178-45-3

INDEX NAME NOT YET ASSIGNED

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Batchno.20260610 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS2270178-45-3
  • Purity/Analytical Methods: >99.0%
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2270178-45-3 / (4S)-4-tert-butyl-2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-4,5-dihydro-1,3-oxazole

Standard CAS: 2270178-45-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2270178-45-3
Multi CAS
No
Molecular Formula
C14H24N2O2
Molecular Weight
252.350000
Exact Mass
252.183778
SMILES
CC(C)(C)[C@H]1COC(=N1)C2=N[C@H](CO2)C(C)(C)C
InChI
InChI=1S/C14H24N2O2/c1-9(2)5-11-7-17-13(15-11)14-16-12(8-18-14)6-10(3)4/h9-12H,5-8H2,1-4H3/t11-,12-/m1/s1
InChIKey
RELXGRFLZXEAEF-VXGBXAGGSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.86
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
73.26
TPSA
43.18

LogP / Solubility

WLOGP
2.67
MLOGP
2.36
XLogP3
3.3
Consensus LogP
2.78
Log S (ESOL)
-3.02
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.56
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.64
Class (SILICOS-IT)
Poorly 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)
-2.36

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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