CAS RN: 124558-62-9
2,2′,6,6′-TETRAKIS(METHOXYCARBONYL)-4,4′-BIPYRIDINE
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS124558-62-9
- Purity/Analytical Methods: >99.0%
124558-62-9 / dimethyl 4-[2,6-bis(methoxycarbonyl)-4-pyridinyl]pyridine-2,6-dicarboxylate
Basic Information
CAS
124558-62-9
Multi CAS
No
Molecular Formula
C18H16N2O8
Molecular Weight
388.300000
Exact Mass
388.090665
SMILES
COC(=O)C1=CC(=CC(=N1)C(=O)OC)C2=CC(=NC(=C2)C(=O)OC)C(=O)OC
InChI
InChI=1S/C18H16N2O8/c1-25-15(21)11-5-9(6-12(19-11)16(22)26-2)10-7-13(17(23)27-3)20-14(8-10)18(24)28-4/h5-8H,1-4H3
InChIKey
DOMGSIUREPLUJK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.22
Rotatable bonds
5
H-bond acceptors
10
Molar refractivity
92.83
TPSA
130.98
LogP / Solubility
WLOGP
1.29
MLOGP
1.16
XLogP3
2.2
Consensus LogP
1.55
Log S (ESOL)
-3.05
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.68
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.85
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.17
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
2.5
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