CAS RN: 736140-70-8
1-(4-MethoxycinnaMoyl)pyrrole
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS736140-70-8
- Purity/Analytical Methods: >99.0%
736140-70-8 / (E)-3-(4-methoxyphenyl)-1-pyrrol-1-ylprop-2-en-1-one
Basic Information
CAS
736140-70-8
Multi CAS
Yes
Molecular Formula
C14H13NO2
Molecular Weight
227.260000
Exact Mass
227.094629
InChI
InChI=1S/C14H13NO2/c1-17-13-7-4-12(5-8-13)6-9-14(16)15-10-2-3-11-15/h2-11H,1H3/b9-6+
InChIKey
QQFBQCQQOHSTKU-RMKNXTFCSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
11
Fraction Csp3
0.07
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
67.09
TPSA
31.23
LogP / Solubility
WLOGP
2.85
MLOGP
2.51
XLogP3
2.6
Consensus LogP
2.65
Log S (ESOL)
-3.33
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.48
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.86
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.08
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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