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CAS RN: 1402429-80-4
1,3,6,8-tetra(pyridin-4-yl)pyrene
Product Availability
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2 package records2 with current stock2 grade groups
- Product code: starshine_CAS1402429-80-4
- Purity/Analytical Methods: >99.0%
1402429-80-4 / 4-(3,6,8-tripyridin-4-ylpyren-1-yl)pyridine
Basic Information
CAS
1402429-80-4
Multi CAS
No
Molecular Formula
C36H22N4
Molecular Weight
510.600000
Exact Mass
510.184447
SMILES
C1=CC2=C3C(=C(C=C2C4=CC=NC=C4)C5=CC=NC=C5)C=CC6=C(C=C(C1=C63)C7=CC=NC=C7)C8=CC=NC=C8
InChI
InChI=1S/C36H22N4/c1-2-28-32(24-7-15-38-16-8-24)22-34(26-11-19-40-20-12-26)30-4-3-29-33(25-9-17-39-18-10-25)21-31(23-5-13-37-14-6-23)27(1)35(29)36(28)30/h1-22H
InChIKey
LKYWKMLWYLQWJF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
40
Aromatic heavy atom count
40
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
163.07
TPSA
51.56
LogP / Solubility
WLOGP
8.83
MLOGP
7.81
XLogP3
7.3
Consensus LogP
7.98
Log S (ESOL)
-9.05
Class (ESOL)
Insoluble
Log S (Ali)
-10.12
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.79
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.44
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5
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