(5-Bromo-6-chloropyridin-2-yl)methanamine hydrochloride

Introduction

CAS No. :	1799439-04-5	MDL No. :	MFCD20923691
Formula :	C6H7BrCl2N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AHISFCWCAGACJV-UHFFFAOYSA-N
M.W :	257.94	Pubchem ID :	86346458
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
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 :	51.59
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) :	-6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.2
Log Po/w (WLOGP) :	2.61
Log Po/w (MLOGP) :	1.56
Log Po/w (SILICOS-IT) :	2.28
Consensus Log Po/w :	1.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.16
Solubility :	0.177 mg/ml ; 0.000687 mol/l
Class :	Soluble
Log S (Ali) :	-2.65
Solubility :	0.576 mg/ml ; 0.00223 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.55
Solubility :	0.0734 mg/ml ; 0.000284 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.85

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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