3-Bromo-N-phenylbenzamide

Introduction

CAS No. :	63710-33-8	MDL No. :	MFCD00087947
Formula :	C13H10BrNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SAGPZJDZARMYKP-UHFFFAOYSA-N
M.W :	276.13	Pubchem ID :	853652
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
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 :	68.36
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) :	-5.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.48
Log Po/w (XLOGP3) :	3.31
Log Po/w (WLOGP) :	3.51
Log Po/w (MLOGP) :	3.67
Log Po/w (SILICOS-IT) :	3.27
Consensus Log Po/w :	3.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.99
Solubility :	0.028 mg/ml ; 0.000101 mol/l
Class :	Soluble
Log S (Ali) :	-3.6
Solubility :	0.0698 mg/ml ; 0.000253 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.76
Solubility :	0.000474 mg/ml ; 0.00000172 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.5

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

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