3-Bromo-N,N-dimethylaniline

Introduction

CAS No. :	16518-62-0	MDL No. :	MFCD00045020
Formula :	C8H10BrN	Boiling Point :	-
Linear Structure Formula :	(N(CH3)2)C6H4Br	InChI Key :	USEXQPWLCGBYNT-UHFFFAOYSA-N
M.W :	200.08	Pubchem ID :	140102
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	48.35
TPSA :	3.24 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) :	-5.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.3
Log Po/w (XLOGP3) :	2.61
Log Po/w (WLOGP) :	2.52
Log Po/w (MLOGP) :	2.88
Log Po/w (SILICOS-IT) :	2.06
Consensus Log Po/w :	2.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.1
Solubility :	0.158 mg/ml ; 0.000789 mol/l
Class :	Soluble
Log S (Ali) :	-2.33
Solubility :	0.941 mg/ml ; 0.0047 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.37
Solubility :	0.0863 mg/ml ; 0.000432 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.58

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P273-P280-P301+P310-P305+P351+P338-P311	UN#:	2810
Hazard Statements:	H301+H311+H331-H319-H351-H373-H410	Packing Group:	Ⅲ
GHS Pictogram:

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