(6-Bromoquinolin-4-yl)methanamine

Introduction

CAS No. :	1500836-21-4	MDL No. :	MFCD30188560
Formula :	C10H9BrN2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PPXGHKUIFVSGPZ-UHFFFAOYSA-N
M.W :	237.10	Pubchem ID :	82663780
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.1
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	57.12
TPSA :	38.91 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.94
Log Po/w (XLOGP3) :	1.74
Log Po/w (WLOGP) :	2.3
Log Po/w (MLOGP) :	1.92
Log Po/w (SILICOS-IT) :	2.71
Consensus Log Po/w :	2.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.91
Solubility :	0.292 mg/ml ; 0.00123 mol/l
Class :	Soluble
Log S (Ali) :	-2.17
Solubility :	1.59 mg/ml ; 0.0067 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.61
Solubility :	0.00589 mg/ml ; 0.0000248 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.36

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P270-P271-P280-P302+P352-P304+P340-P310-P330-P361-P403+P233-P405-P501	UN#:	2810
Hazard Statements:	H301-H311-H331	Packing Group:	Ⅲ
GHS Pictogram:

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