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CAS 870078-13-0 4-(4′-methyl-[2,2′]bipyridynyl-4-yl)butan-2-ol molecular structure lightbox
CAS RN: 870078-13-0

4-(4′-methyl-[2,2′]bipyridynyl-4-yl)butan-2-ol

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Batchno.20250619 250mg Out of stock 15 business days Inquiry
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870078-13-0 / 4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butan-2-ol

4-(4'-Methyl-[2,2'-bipyridin]-4-yl)butan-2-ol | 4-[2-(4-methylpyridin-2-yl)pyridin-4-yl]butan-2-ol | DTXSID60857052

Standard CAS: 870078-13-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
870078-13-0
Multi CAS
No
Molecular Formula
C15H18N2O
Molecular Weight
242.320000
Exact Mass
242.141913
SMILES
CC1=CC(=NC=C1)C2=NC=CC(=C2)CCC(C)O
InChI
InChI=1S/C15H18N2O/c1-11-5-7-16-14(9-11)15-10-13(6-8-17-15)4-3-12(2)18/h5-10,12,18H,3-4H2,1-2H3
InChIKey
UZBGOAGTUKTUBX-UHFFFAOYSA-N
Synonyms
4-(4'-Methyl-[2,2'-bipyridin]-4-yl)butan-2-ol 4-[2-(4-methylpyridin-2-yl)pyridin-4-yl]butan-2-ol DTXSID60857052 4-(4'-Methyl[2,2'-bipyridin]-4-yl)butan-2-ol

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.33
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
72.21
TPSA
46.01

LogP / Solubility

WLOGP
2.77
MLOGP
2.44
XLogP3
2.2
Consensus LogP
2.47
Log S (ESOL)
-3.31
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.54
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.01
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.23

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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