3-(4-Bromophenoxy)propanenitrile

Introduction

CAS No. :	118449-57-3	MDL No. :	MFCD00634314
Formula :	C9H8BrNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JXVPKJBXTXXLPN-UHFFFAOYSA-N
M.W :	226.07	Pubchem ID :	7020697
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.0
TPSA :	33.02 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) :	-6.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.24
Log Po/w (XLOGP3) :	2.3
Log Po/w (WLOGP) :	2.74
Log Po/w (MLOGP) :	2.16
Log Po/w (SILICOS-IT) :	2.68
Consensus Log Po/w :	2.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.86
Solubility :	0.31 mg/ml ; 0.00137 mol/l
Class :	Soluble
Log S (Ali) :	-2.63
Solubility :	0.528 mg/ml ; 0.00234 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.89
Solubility :	0.0289 mg/ml ; 0.000128 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.65

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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