5-Bromo-N-(2-(diethylamino)ethyl)picolinamide

Introduction

CAS No. :	1285446-04-9	MDL No. :	MFCD18046022
Formula :	C12H18BrN3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BSMXWXBEJYOUAH-UHFFFAOYSA-N
M.W :	300.19	Pubchem ID :	62952677
Synonyms :		Chemical Name :	5-Bromo-N-(2-(diethylamino)ethyl)picolinamide

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	7
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	71.86
TPSA :	45.23 Ų

Pharmacokinetics

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) :	-6.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.14
Log Po/w (XLOGP3) :	1.92
Log Po/w (WLOGP) :	1.92
Log Po/w (MLOGP) :	1.27
Log Po/w (SILICOS-IT) :	2.14
Consensus Log Po/w :	2.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.71
Solubility :	0.585 mg/ml ; 0.00195 mol/l
Class :	Soluble
Log S (Ali) :	-2.49
Solubility :	0.964 mg/ml ; 0.00321 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.6
Solubility :	0.00759 mg/ml ; 0.0000253 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.09

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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