CAS RN: 668970-91-0
4-ETHYNYL-3,5-DIMETHYL-ISOXAZOLE
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS668970-91-0
- Purity/Analytical Methods: >99.0%
668970-91-0 / 4-ethynyl-3,5-dimethyl-1,2-oxazole
Basic Information
CAS
668970-91-0
Multi CAS
No
Molecular Formula
C7H7NO
Molecular Weight
121.140000
Exact Mass
121.052764
InChI
InChI=1S/C7H7NO/c1-4-7-5(2)8-9-6(7)3/h1H,2-3H3
InChIKey
VRIFFHHNSRUZNX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Aromatic heavy atom count
5
Fraction Csp3
0.29
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
33.91
TPSA
26.03
LogP / Solubility
WLOGP
1.27
MLOGP
1.11
XLogP3
1.4
Consensus LogP
1.26
Log S (ESOL)
-1.8
Class (ESOL)
Soluble
Log S (Ali)
-1.47
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.5
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.56
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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