2-Bromo-6-methoxybenzamide

Introduction

CAS No. :	1261581-85-4	MDL No. :	MFCD18391869
Formula :	C8H8BrNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RJASMINSPMLOQL-UHFFFAOYSA-N
M.W :	230.06	Pubchem ID :	72710405
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.73
TPSA :	52.32 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.62
Log Po/w (XLOGP3) :	0.65
Log Po/w (WLOGP) :	1.56
Log Po/w (MLOGP) :	1.65
Log Po/w (SILICOS-IT) :	1.65
Consensus Log Po/w :	1.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.91
Solubility :	2.81 mg/ml ; 0.0122 mol/l
Class :	Very soluble
Log S (Ali) :	-1.32
Solubility :	10.9 mg/ml ; 0.0474 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.97
Solubility :	0.244 mg/ml ; 0.00106 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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