4,4'-Dimethoxy-2,2'-bipyridine

Introduction

CAS No. :	17217-57-1	MDL No. :	MFCD00233880
Formula :	C12H12N2O2	Boiling Point :	No data available
Linear Structure Formula :	CH3OC5H3NC5H3NOCH3	InChI Key :	IMEVSAIFJKKDAP-UHFFFAOYSA-N
M.W :	216.24	Pubchem ID :	2733927
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.17
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	60.45
TPSA :	44.24 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 :	Yes
Log Kp (skin permeation) :	-6.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.66
Log Po/w (XLOGP3) :	1.42
Log Po/w (WLOGP) :	2.16
Log Po/w (MLOGP) :	0.29
Log Po/w (SILICOS-IT) :	2.45
Consensus Log Po/w :	1.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.43
Solubility :	0.799 mg/ml ; 0.0037 mol/l
Class :	Soluble
Log S (Ali) :	-1.95
Solubility :	2.41 mg/ml ; 0.0111 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-4.43
Solubility :	0.008 mg/ml ; 0.000037 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.17

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

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