2-Benzoyl-4-bromoaniline

Introduction

CAS No. :	39859-36-4	MDL No. :	MFCD00059962
Formula :	C13H10BrNO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LXJVUGANBDAASB-UHFFFAOYSA-N
M.W :	276.13	Pubchem ID :	99677
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	68.42
TPSA :	43.09 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.04
Log Po/w (XLOGP3) :	3.83
Log Po/w (WLOGP) :	3.27
Log Po/w (MLOGP) :	3.0
Log Po/w (SILICOS-IT) :	3.33
Consensus Log Po/w :	3.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.39
Solubility :	0.0113 mg/ml ; 0.0000409 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.43
Solubility :	0.0102 mg/ml ; 0.0000371 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.36
Solubility :	0.00122 mg/ml ; 0.00000442 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.88

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

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