4-Bromo-2-phenoxybenzonitrile

Introduction

CAS No. :	875664-25-8	MDL No. :	MFCD13193389
Formula :	C13H8BrNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WFMNRTXOZNBDSV-UHFFFAOYSA-N
M.W :	274.11	Pubchem ID :	57436665
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	65.37
TPSA :	33.02 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.77
Log Po/w (XLOGP3) :	4.28
Log Po/w (WLOGP) :	4.11
Log Po/w (MLOGP) :	3.27
Log Po/w (SILICOS-IT) :	3.69
Consensus Log Po/w :	3.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.66
Solubility :	0.00601 mg/ml ; 0.0000219 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.69
Solubility :	0.00565 mg/ml ; 0.0000206 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.59
Solubility :	0.000701 mg/ml ; 0.00000256 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.21

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

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