CAS RN: 448905-82-6
3-(4-Methoxyphenyl)-1-(pyrrol-1-yl)propan-1-one
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS448905-82-6
- Purity/Analytical Methods: >99.0%
448905-82-6 / 3-(4-methoxyphenyl)-1-pyrrol-1-ylpropan-1-one
Basic Information
CAS
448905-82-6
Multi CAS
No
Molecular Formula
C14H15NO2
Molecular Weight
229.270000
Exact Mass
229.110279
InChI
InChI=1S/C14H15NO2/c1-17-13-7-4-12(5-8-13)6-9-14(16)15-10-2-3-11-15/h2-5,7-8,10-11H,6,9H2,1H3
InChIKey
DLHIPWLSQXISAB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
11
Fraction Csp3
0.21
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
66.37
TPSA
31.23
LogP / Solubility
WLOGP
2.77
MLOGP
2.44
XLogP3
2.4
Consensus LogP
2.54
Log S (ESOL)
-3.22
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.44
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.93
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)
-2.15
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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