5-Acetyl-2-bromobenzonitrile

Introduction

CAS No. :	1263285-73-9	MDL No. :	MFCD17676596
Formula :	C9H6BrNO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JXUIGUNENZXIEQ-UHFFFAOYSA-N
M.W :	224.05	Pubchem ID :	46941407
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.11
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.05
TPSA :	40.86 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) :	-6.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.82
Log Po/w (XLOGP3) :	2.02
Log Po/w (WLOGP) :	2.52
Log Po/w (MLOGP) :	1.8
Log Po/w (SILICOS-IT) :	2.81
Consensus Log Po/w :	2.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.81
Solubility :	0.35 mg/ml ; 0.00156 mol/l
Class :	Soluble
Log S (Ali) :	-2.51
Solubility :	0.7 mg/ml ; 0.00312 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.68
Solubility :	0.0469 mg/ml ; 0.000209 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.6

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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