CAS RN: 927689-69-8
(4S,5R)-4-(fluoroMethyl)-5-(4-iodophenyl)-2-phenyl-4,5-dihydrooxazole
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS927689-69-8
- Purity/Analytical Methods: >99.0%
927689-69-8 / 4-(fluoromethyl)-5-(4-iodophenyl)-2-phenyl-4,5-dihydro-1,3-oxazole
Basic Information
CAS
927689-69-8
Multi CAS
Yes
Molecular Formula
C16FH13InO
Molecular Weight
381.180000
Exact Mass
381.002590
InChI
InChI=1S/C16H13FINO/c17-10-14-15(11-6-8-13(18)9-7-11)20-16(19-14)12-4-2-1-3-5-12/h1-9,14-15H,10H2/t14-,15-/m1/s1
InChIKey
WEGNHTCFXLYIJK-HUUCEWRRSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.19
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
85.73
TPSA
21.59
LogP / Solubility
WLOGP
4.15
MLOGP
3.67
XLogP3
4
Consensus LogP
3.94
Log S (ESOL)
-5.06
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.68
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.94
Class (SILICOS-IT)
Slightly soluble
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
Yes
Log Kp (skin permeation)
-2.1
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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