CAS RN: 747412-49-3
Luminespib
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5 package records3 with current stock1 grade group
- Product code: starshine_CAS747412-49-3
- Purity/Analytical Methods: >99.0%
747412-49-3 / 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
Basic Information
CAS
747412-49-3
Multi CAS
Yes
Molecular Formula
C26H31N3O5
Molecular Weight
465.500000
Exact Mass
465.226371
InChI
InChI=1S/C26H31N3O5/c1-4-27-26(32)24-23(18-7-5-17(6-8-18)15-29-9-11-33-12-10-29)25(34-28-24)20-13-19(16(2)3)21(30)14-22(20)31/h5-8,13-14,16,30-31H,4,9-12,15H2,1-3H3,(H,27,32)
InChIKey
NDAZATDQFDPQBD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
17
Fraction Csp3
0.38
Rotatable bonds
7
H-bond acceptors
7
H-bond donors
3
Molar refractivity
128.9
TPSA
108.06
LogP / Solubility
WLOGP
4.13
MLOGP
3.66
XLogP3
3.5
Consensus LogP
3.76
Log S (ESOL)
-5.23
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.36
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.95
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.63
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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