4-Bromo-3-methylaniline

Introduction

CAS No. :	6933-10-4	MDL No. :	MFCD00007828
Formula :	C7H8BrN	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MMEGELSFOYDPQW-UHFFFAOYSA-N
M.W :	186.05	Pubchem ID :	23359
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.51
TPSA :	26.02 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) :	-5.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.81
Log Po/w (XLOGP3) :	2.53
Log Po/w (WLOGP) :	2.35
Log Po/w (MLOGP) :	2.57
Log Po/w (SILICOS-IT) :	2.26
Consensus Log Po/w :	2.3

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.08
Solubility :	0.154 mg/ml ; 0.00083 mol/l
Class :	Soluble
Log S (Ali) :	-2.72
Solubility :	0.352 mg/ml ; 0.00189 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.28
Solubility :	0.0981 mg/ml ; 0.000527 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:
Precautionary Statements:	P501-P261-P270-P271-P264-P280-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330-P302+P352+P312-P304+P340+P312	UN#:
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:
GHS Pictogram:

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