CAS RN: 112448-69-8
3-Phenyl-1-(pyrrol-1-yl)propan-1-one
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS112448-69-8
- Purity/Analytical Methods: >99.0%
112448-69-8 / 3-phenyl-1-pyrrol-1-ylpropan-1-one
3-Phenyl-1-(pyrrol-1-yl)propan-1-one | N-(3-Phenylpropanoyl)pyrrole | 3-phenyl-1-pyrrol-1-ylpropan-1-one
Basic Information
CAS
112448-69-8
Multi CAS
No
Molecular Formula
C13H13NO
Molecular Weight
199.250000
Exact Mass
199.099714
SMILES
C1=CC=C(C=C1)CCC(=O)N2C=CC=C2
InChI
InChI=1S/C13H13NO/c15-13(14-10-4-5-11-14)9-8-12-6-2-1-3-7-12/h1-7,10-11H,8-9H2
InChIKey
NALOIBRUQZVZKV-UHFFFAOYSA-N
Synonyms
3-Phenyl-1-(pyrrol-1-yl)propan-1-one
N-(3-Phenylpropanoyl)pyrrole
3-phenyl-1-pyrrol-1-ylpropan-1-one
3-phenyl-1-(1H-pyrrol-1-yl)propan-1-one
3-phenyl-1-pyrrol-1-yl-propan-1-one
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
11
Fraction Csp3
0.15
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
59.82
TPSA
22
LogP / Solubility
WLOGP
2.76
MLOGP
2.43
XLogP3
2.4
Consensus LogP
2.53
Log S (ESOL)
-3.16
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.19
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.61
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)
-1.98
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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