CAS RN: 252248-89-8
1-CinnaMoylpyrrole
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS252248-89-8
- Purity/Analytical Methods: >99.0%
252248-89-8 / (E)-3-phenyl-1-pyrrol-1-ylprop-2-en-1-one
Basic Information
CAS
252248-89-8
Multi CAS
No
Molecular Formula
C13H11NO
Molecular Weight
197.230000
Exact Mass
197.084064
SMILES
C1=CC=C(C=C1)/C=C/C(=O)N2C=CC=C2
InChI
InChI=1S/C13H11NO/c15-13(14-10-4-5-11-14)9-8-12-6-2-1-3-7-12/h1-11H/b9-8+
InChIKey
HDEBNIVZHWCOPZ-CMDGGOBGSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
11
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
60.53
TPSA
22
LogP / Solubility
WLOGP
2.84
MLOGP
2.5
XLogP3
2.6
Consensus LogP
2.65
Log S (ESOL)
-3.26
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.23
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.54
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.91
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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