2-(Benzyloxy)-N-(3-bromobenzyl)acetamide

Introduction

CAS No. :	2007044-68-8	MDL No. :	MFCD30609582
Formula :	C16H16BrNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IJOVSHAAMYPPBB-UHFFFAOYSA-N
M.W :	334.21	Pubchem ID :	127264671
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.19
Num. rotatable bonds :	7
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	82.1
TPSA :	38.33 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) :	-6.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.97
Log Po/w (XLOGP3) :	3.1
Log Po/w (WLOGP) :	2.98
Log Po/w (MLOGP) :	3.0
Log Po/w (SILICOS-IT) :	3.9
Consensus Log Po/w :	3.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.85
Solubility :	0.0475 mg/ml ; 0.000142 mol/l
Class :	Soluble
Log S (Ali) :	-3.57
Solubility :	0.0893 mg/ml ; 0.000267 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.69
Solubility :	0.0000679 mg/ml ; 0.000000203 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.08

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

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