2-Amino-5-bromo-4-fluorobenzamide

Introduction

CAS No. :	1206969-09-6	MDL No. :	MFCD14585387
Formula :	C7H6BrFN2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LOZYEJQTKZHDAD-UHFFFAOYSA-N
M.W :	233.04	Pubchem ID :	92134708
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	46.6
TPSA :	69.11 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) :	-6.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.32
Log Po/w (XLOGP3) :	1.46
Log Po/w (WLOGP) :	1.7
Log Po/w (MLOGP) :	1.77
Log Po/w (SILICOS-IT) :	1.38
Consensus Log Po/w :	1.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.51
Solubility :	0.722 mg/ml ; 0.0031 mol/l
Class :	Soluble
Log S (Ali) :	-2.52
Solubility :	0.708 mg/ml ; 0.00304 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.77
Solubility :	0.398 mg/ml ; 0.00171 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.52

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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