N-(2,5-Dibromophenyl)benzamide

Introduction

CAS No. :	860555-85-7	MDL No. :	MFCD20045556
Formula :	C13H9Br2NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FUQSHTAGAXBJSA-UHFFFAOYSA-N
M.W :	355.03	Pubchem ID :	39166865
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	76.06
TPSA :	29.1 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.95
Log Po/w (XLOGP3) :	4.55
Log Po/w (WLOGP) :	4.27
Log Po/w (MLOGP) :	4.32
Log Po/w (SILICOS-IT) :	3.93
Consensus Log Po/w :	4.0

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.23
Solubility :	0.00208 mg/ml ; 0.00000586 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.88
Solubility :	0.00464 mg/ml ; 0.0000131 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.58
Solubility :	0.0000942 mg/ml ; 0.000000265 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.85

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

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