CAS RN: 2142519-15-9

2-(methyl(2-(methyl(pyridin-2-yl)amino)ethyl)amino)ethan-1-ol

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  • Product code: LINM908350
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2142519-15-9 / 2-[methyl-[2-[methyl(pyridin-2-yl)amino]ethyl]amino]ethanol

Standard CAS: 2142519-15-9 Multi CAS: No

Basic Information

CAS
2142519-15-9
Multi CAS
No
Molecular Formula
C11H19N3O
Molecular Weight
209.290000
Exact Mass
209.152812
SMILES
CN(CCN(C)C1=CC=CC=N1)CCO
InChI
InChI=1S/C11H19N3O/c1-13(9-10-15)7-8-14(2)11-5-3-4-6-12-11/h3-6,15H,7-10H2,1-2H3
InChIKey
OWAVJENHAFCRRU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.55
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
1
Molar refractivity
62.09
TPSA
39.6

LogP / Solubility

WLOGP
0.44
MLOGP
0.39
XLogP3
0.7
Consensus LogP
0.51
Log S (ESOL)
-1.32
Class (ESOL)
Soluble
Log S (Ali)
-1.6
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.11
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.68

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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