N-(3-Bromo-5-ethylphenyl)acetamide

Introduction

CAS No. :	123158-67-8	MDL No. :	MFCD28125539
Formula :	C10H12BrNO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PDRWHNPTNJWXLB-UHFFFAOYSA-N
M.W :	242.11	Pubchem ID :	19735177
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	58.23
TPSA :	29.1 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.35
Log Po/w (XLOGP3) :	2.59
Log Po/w (WLOGP) :	2.78
Log Po/w (MLOGP) :	2.85
Log Po/w (SILICOS-IT) :	2.88
Consensus Log Po/w :	2.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.12
Solubility :	0.185 mg/ml ; 0.000765 mol/l
Class :	Soluble
Log S (Ali) :	-2.85
Solubility :	0.342 mg/ml ; 0.00141 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.43
Solubility :	0.00889 mg/ml ; 0.0000367 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.86

Signal Word:	Warning	Class:
Precautionary Statements:	P273	UN#:
Hazard Statements:	H302-H412	Packing Group:
GHS Pictogram:

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