CAS RN: 890605-54-6
(E)-N-(4-acetylphenyl)-3-(5-ethylfuran-2-yl)prop-2-enamide
Product Availability
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9 package records8 with current stock2 grade groups
- Product code: starshine_CAS890605-54-6
- Purity/Analytical Methods: >99.0%
890605-54-6 / (E)-N-(4-acetylphenyl)-3-(5-ethylfuran-2-yl)prop-2-enamide
Basic Information
CAS
890605-54-6
Multi CAS
Yes
Molecular Formula
C17H17NO3
Molecular Weight
283.320000
Exact Mass
283.120843
InChI
InChI=1S/C17H17NO3/c1-3-15-8-9-16(21-15)10-11-17(20)18-14-6-4-13(5-7-14)12(2)19/h4-11H,3H2,1-2H3,(H,18,20)/b11-10+
InChIKey
SPTWXRJNCFIDRQ-ZHACJKMWSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
11
Fraction Csp3
0.18
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
82.2
TPSA
59.31
LogP / Solubility
WLOGP
3.7
MLOGP
3.26
XLogP3
2.8
Consensus LogP
3.25
Log S (ESOL)
-3.98
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.55
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.17
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.82
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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