4-(4-Bromo-3-(hydroxymethyl)phenoxy)benzonitrile

Introduction

CAS No. :	906673-45-8	MDL No. :	MFCD12165918
Formula :	C14H10BrNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DAMOSKSUIVLOJT-UHFFFAOYSA-N
M.W :	304.14	Pubchem ID :	66738341
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.07
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	71.5
TPSA :	53.25 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 :	Yes
Log Kp (skin permeation) :	-6.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.8
Log Po/w (XLOGP3) :	2.97
Log Po/w (WLOGP) :	3.45
Log Po/w (MLOGP) :	2.64
Log Po/w (SILICOS-IT) :	3.56
Consensus Log Po/w :	3.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.89
Solubility :	0.039 mg/ml ; 0.000128 mol/l
Class :	Soluble
Log S (Ali) :	-3.75
Solubility :	0.0539 mg/ml ; 0.000177 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.41
Solubility :	0.00118 mg/ml ; 0.00000389 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.22

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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