(2-Bromopyridin-3-yl)methanamine

Introduction

CAS No. :	205744-15-6	MDL No. :	MFCD07375377
Formula :	C6H7BrN2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NQCCXGCXCFAFGB-UHFFFAOYSA-N
M.W :	187.04	Pubchem ID :	21624282
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) :	-6.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.58
Log Po/w (XLOGP3) :	0.73
Log Po/w (WLOGP) :	1.15
Log Po/w (MLOGP) :	0.65
Log Po/w (SILICOS-IT) :	1.65
Consensus Log Po/w :	1.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.89
Solubility :	2.43 mg/ml ; 0.013 mol/l
Class :	Very soluble
Log S (Ali) :	-1.13
Solubility :	14.0 mg/ml ; 0.0748 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 :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.6

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3259
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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