2-Bromo-N,N-dimethylaniline

Introduction

CAS No. :	698-00-0	MDL No. :	MFCD00013522
Formula :	C8H10BrN	Boiling Point :	-
Linear Structure Formula :	(BrC6H4)N(CH3)2	InChI Key :	ONMSBNJJCUCYED-UHFFFAOYSA-N
M.W :	200.08	Pubchem ID :	136527
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) :	-5.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.26
Log Po/w (XLOGP3) :	2.74
Log Po/w (WLOGP) :	2.52
Log Po/w (MLOGP) :	2.88
Log Po/w (SILICOS-IT) :	2.06
Consensus Log Po/w :	2.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.18
Solubility :	0.131 mg/ml ; 0.000654 mol/l
Class :	Soluble
Log S (Ali) :	-2.46
Solubility :	0.69 mg/ml ; 0.00345 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 :	1.21

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H317-H319	Packing Group:	N/A
GHS Pictogram:

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