CAS RN: 792946-69-1
ethyl 3-amino-4-(4-benzyl-1-piperazinyl)benzoate
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- Product code: starshine_CAS792946-69-1
- Purity/Analytical Methods: >99.0%
792946-69-1 / ethyl 3-amino-4-(4-benzylpiperazin-1-yl)benzoate
Basic Information
CAS
792946-69-1
Multi CAS
No
Molecular Formula
C20H25N3O2
Molecular Weight
339.400000
Exact Mass
339.194677
InChI
InChI=1S/C20H25N3O2/c1-2-25-20(24)17-8-9-19(18(21)14-17)23-12-10-22(11-13-23)15-16-6-4-3-5-7-16/h3-9,14H,2,10-13,15,21H2,1H3
InChIKey
RITRCMIWRZBDID-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.35
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
1
Molar refractivity
100.74
TPSA
58.8
LogP / Solubility
WLOGP
2.77
MLOGP
2.45
XLogP3
2.9
Consensus LogP
2.71
Log S (ESOL)
-3.71
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.34
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.76
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.83
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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