4,4'-Dimethyl-2,2'-bipyridine

Introduction

CAS No. :	1134-35-6	MDL No. :	MFCD00006441
Formula :	C12H12N2	Boiling Point :	-
Linear Structure Formula :	CH3(C10H6N2)CH3	InChI Key :	NBPGPQJFYXNFKN-UHFFFAOYSA-N
M.W :	184.24	Pubchem ID :	14338
Synonyms :	4,4'-Dimethyl-2,2'-bipyridine	Chemical Name :	4,4'-Dimethyl-2,2'-bipyridine

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	57.4
TPSA :	25.78 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.53
Log Po/w (XLOGP3) :	2.21
Log Po/w (WLOGP) :	2.76
Log Po/w (MLOGP) :	1.49
Log Po/w (SILICOS-IT) :	3.43
Consensus Log Po/w :	2.48

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.94
Solubility :	0.21 mg/ml ; 0.00114 mol/l
Class :	Soluble
Log S (Ali) :	-2.39
Solubility :	0.758 mg/ml ; 0.00411 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.94
Solubility :	0.0021 mg/ml ; 0.0000114 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.0

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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