N-(4-Bromophenyl)-2-chloroacetamide

Introduction

CAS No. :	2564-02-5	MDL No. :	MFCD00018903
Formula :	C8H7BrClNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FRZKCMCCQAJIBN-UHFFFAOYSA-N
M.W :	248.50	Pubchem ID :	17374
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	53.25
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 :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.71
Log Po/w (XLOGP3) :	2.32
Log Po/w (WLOGP) :	2.44
Log Po/w (MLOGP) :	2.56
Log Po/w (SILICOS-IT) :	2.56
Consensus Log Po/w :	2.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.01
Solubility :	0.24 mg/ml ; 0.000968 mol/l
Class :	Soluble
Log S (Ali) :	-2.57
Solubility :	0.669 mg/ml ; 0.00269 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.28
Solubility :	0.0132 mg/ml ; 0.000053 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.44

Signal Word:	Danger	Class:	8
Precautionary Statements:	P261-P272-P280-P302+P352-P305+P351+P338-P310-P321-P333+P313-P363-P501	UN#:	3261
Hazard Statements:	H317-H318	Packing Group:	Ⅲ
GHS Pictogram:

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