(6-Bromopyridin-2-yl)methanamine hydrochloride

Introduction

CAS No. :	914947-26-5	MDL No. :	MFCD11506271
Formula :	C6H8BrClN2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BUAPFSNXCMLJJP-UHFFFAOYSA-N
M.W :	223.50	Pubchem ID :	45789886
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
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 :	46.58
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) :	-10.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-3.65
Log Po/w (WLOGP) :	1.95
Log Po/w (MLOGP) :	0.98
Log Po/w (SILICOS-IT) :	1.65
Consensus Log Po/w :	0.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.7
Solubility :	1110.0 mg/ml ; 4.96 mol/l
Class :	Highly soluble
Log S (Ali) :	3.42
Solubility :	587000.0 mg/ml ; 2630.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-2.92
Solubility :	0.266 mg/ml ; 0.00119 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.79

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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