(4-Bromo-6-methylpyridin-2-yl)methanamine

Introduction

CAS No. :	886372-55-0	MDL No. :	MFCD07374950
Formula :	C7H9BrN2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UVQCQSUAQREXTE-UHFFFAOYSA-N
M.W :	201.06	Pubchem ID :	72209961
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.29
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	44.58
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) :	-6.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.9
Log Po/w (XLOGP3) :	0.84
Log Po/w (WLOGP) :	1.46
Log Po/w (MLOGP) :	0.98
Log Po/w (SILICOS-IT) :	2.07
Consensus Log Po/w :	1.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.99
Solubility :	2.04 mg/ml ; 0.0101 mol/l
Class :	Very soluble
Log S (Ali) :	-1.24
Solubility :	11.6 mg/ml ; 0.0575 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.31
Solubility :	0.0973 mg/ml ; 0.000484 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.71

Signal Word:	Danger	Class:	N/A
Precautionary Statements:	P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P330-P332+P313-P362-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H302-H315-H318-H335	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine