5-Bromopyridine-2-carboxamide

Introduction

CAS No. :	90145-48-5	MDL No. :	MFCD04066715
Formula :	C6H5BrN2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IPWPEOLXILHOLV-UHFFFAOYSA-N
M.W :	201.02	Pubchem ID :	735151
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	40.03
TPSA :	55.98 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.5
Log Po/w (XLOGP3) :	0.75
Log Po/w (WLOGP) :	0.94
Log Po/w (MLOGP) :	0.36
Log Po/w (SILICOS-IT) :	1.19
Consensus Log Po/w :	0.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.94
Solubility :	2.32 mg/ml ; 0.0116 mol/l
Class :	Very soluble
Log S (Ali) :	-1.51
Solubility :	6.28 mg/ml ; 0.0313 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.47
Solubility :	0.678 mg/ml ; 0.00337 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.4

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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