116557-46-1|3-Bromo-2-methoxyaniline

Introduction

CAS No. :	116557-46-1	MDL No. :	MFCD13186737
Formula :	C7H8BrNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZLODWCIXZJMLJL-UHFFFAOYSA-N
M.W :	202.05	Pubchem ID :	22667735
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	45.04
TPSA :	35.25 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) :	-6.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.81
Log Po/w (XLOGP3) :	1.9
Log Po/w (WLOGP) :	2.05
Log Po/w (MLOGP) :	1.91
Log Po/w (SILICOS-IT) :	1.78
Consensus Log Po/w :	1.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.67
Solubility :	0.434 mg/ml ; 0.00215 mol/l
Class :	Soluble
Log S (Ali) :	-2.26
Solubility :	1.1 mg/ml ; 0.00546 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.02
Solubility :	0.192 mg/ml ; 0.000948 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.44

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P280-P301+P310+P330-P302+P352+P312-P403+P233	UN#:	2810
Hazard Statements:	H301+H311+H331-H315-H319	Packing Group:	Ⅲ
GHS Pictogram:

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