CAS RN: 1507370-20-8

N1,N2-Bis[[4-(2-pyridinyl)phenyl]methyl]- 1,2-ethanediamine

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  • Product code: starshine_CAS1507370-20-8
  • Purity/Analytical Methods: >99.0%
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1507370-20-8 / N,N'-bis[(4-pyridin-2-ylphenyl)methyl]ethane-1,2-diamine

Standard CAS: 1507370-20-8 Multi CAS: No

Basic Information

CAS
1507370-20-8
Multi CAS
No
Molecular Formula
C26H26N4
Molecular Weight
394.500000
Exact Mass
394.215747
SMILES
C1=CC=NC(=C1)C2=CC=C(C=C2)CNCCNCC3=CC=C(C=C3)C4=CC=CC=N4
InChI
InChI=1S/C26H26N4/c1-3-15-29-25(5-1)23-11-7-21(8-12-23)19-27-17-18-28-20-22-9-13-24(14-10-22)26-6-2-4-16-30-26/h1-16,27-28H,17-20H2
InChIKey
IXEPQJQQSLMESJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
24
Fraction Csp3
0.15
Rotatable bonds
9
H-bond acceptors
4
H-bond donors
2
Molar refractivity
122.76
TPSA
49.84

LogP / Solubility

WLOGP
4.69
MLOGP
4.15
XLogP3
3.5
Consensus LogP
4.11
Log S (ESOL)
-5.24
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.18
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.2
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.8

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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