2-Amino-4-bromobenzamide

Introduction

CAS No. :	112253-70-0	MDL No. :	MFCD12674809
Formula :	C7H7BrN2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OFXMSVAQRRUVHA-UHFFFAOYSA-N
M.W :	215.05	Pubchem ID :	13805507
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	46.64
TPSA :	69.11 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.07
Log Po/w (XLOGP3) :	0.41
Log Po/w (WLOGP) :	1.14
Log Po/w (MLOGP) :	1.34
Log Po/w (SILICOS-IT) :	0.94
Consensus Log Po/w :	0.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.77
Solubility :	3.66 mg/ml ; 0.017 mol/l
Class :	Very soluble
Log S (Ali) :	-1.43
Solubility :	8.03 mg/ml ; 0.0373 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.49
Solubility :	0.701 mg/ml ; 0.00326 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.24

Signal Word:	Warning	Class:
Precautionary Statements:	P280	UN#:
Hazard Statements:	H302-H317	Packing Group:
GHS Pictogram:

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