(5-Bromopyridin-2-yl)methanamine

Introduction

CAS No. :	173999-23-0	MDL No. :	MFCD06213858
Formula :	C6H7BrN2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AUIXMWKVLPXKGC-UHFFFAOYSA-N
M.W :	187.04	Pubchem ID :	49761678
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	39.61
TPSA :	38.91 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) :	-7.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.68
Log Po/w (XLOGP3) :	0.44
Log Po/w (WLOGP) :	1.15
Log Po/w (MLOGP) :	0.65
Log Po/w (SILICOS-IT) :	1.65
Consensus Log Po/w :	1.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.7
Solubility :	3.7 mg/ml ; 0.0198 mol/l
Class :	Very soluble
Log S (Ali) :	-0.82
Solubility :	28.0 mg/ml ; 0.15 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.92
Solubility :	0.223 mg/ml ; 0.00119 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.48

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H312-H332	Packing Group:	N/A
GHS Pictogram:

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