CAS RN: 807372-38-9
4′-DeMethoxypiperlotine C
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS807372-38-9
- Purity/Analytical Methods: >99.0%
807372-38-9 / 3-(3,5-dimethoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
Basic Information
CAS
807372-38-9
Multi CAS
Yes
Molecular Formula
C15H19NO3
Molecular Weight
261.320000
Exact Mass
261.136493
InChI
InChI=1S/C15H19NO3/c1-18-13-9-12(10-14(11-13)19-2)5-6-15(17)16-7-3-4-8-16/h5-6,9-11H,3-4,7-8H2,1-2H3/b6-5+
InChIKey
BRRDATYVUWMJSQ-AATRIKPKSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
74.39
TPSA
38.77
LogP / Solubility
WLOGP
2.34
MLOGP
2.07
XLogP3
2.2
Consensus LogP
2.2
Log S (ESOL)
-2.9
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.39
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.78
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.65
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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