CAS RN: 136768-57-5
N,N’-dimethyl-N,N’-bis(pyridin-2-ylmethyl)ethane-1,2-diamine
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- Product code: starshine_CAS136768-57-5
- Purity/Analytical Methods: >99.0%
136768-57-5 / N,N'-dimethyl-N,N'-bis(pyridin-2-ylmethyl)ethane-1,2-diamine
Basic Information
CAS
136768-57-5
Multi CAS
No
Molecular Formula
C16H22N4
Molecular Weight
270.370000
Exact Mass
270.184447
SMILES
CN(CCN(C)CC1=CC=CC=N1)CC2=CC=CC=N2
InChI
InChI=1S/C16H22N4/c1-19(13-15-7-3-5-9-17-15)11-12-20(2)14-16-8-4-6-10-18-16/h3-10H,11-14H2,1-2H3
InChIKey
NJAHJMGPPKJUTO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.38
Rotatable bonds
7
H-bond acceptors
4
Molar refractivity
81.14
TPSA
32.26
LogP / Solubility
WLOGP
2.04
MLOGP
1.8
XLogP3
1.2
Consensus LogP
1.68
Log S (ESOL)
-2.78
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.25
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.95
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.92
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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