2-Bromo-N-(3-butyramidophenyl)benzamide

Introduction

CAS No. :	423735-93-7	MDL No. :	MFCD03063772
Formula :	C17H17BrN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DFOVLSMXPWPCFH-UHFFFAOYSA-N
M.W :	361.23	Pubchem ID :	1048267
Synonyms :		Chemical Name :	2-Bromo-N-(3-butyramidophenyl)benzamide

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.18
Num. rotatable bonds :	7
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	92.28
TPSA :	58.2 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 :	Yes
Log Kp (skin permeation) :	-6.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.45
Log Po/w (XLOGP3) :	3.45
Log Po/w (WLOGP) :	4.06
Log Po/w (MLOGP) :	3.51
Log Po/w (SILICOS-IT) :	3.65
Consensus Log Po/w :	3.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.19
Solubility :	0.0231 mg/ml ; 0.0000639 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.35
Solubility :	0.016 mg/ml ; 0.0000443 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.92
Solubility :	0.0000437 mg/ml ; 0.000000121 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.13

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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