4-(2-Bromoethyl)phenol

Introduction

CAS No. :	14140-15-9	MDL No. :	MFCD00129679
Formula :	C8H9BrO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DYYVTFCYVZEQDG-UHFFFAOYSA-N
M.W :	201.06	Pubchem ID :	84221
Synonyms :		Chemical Name :	4-(2-Bromoethyl)phenol

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.11
TPSA :	20.23 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) :	-5.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.92
Log Po/w (XLOGP3) :	2.8
Log Po/w (WLOGP) :	2.33
Log Po/w (MLOGP) :	2.61
Log Po/w (SILICOS-IT) :	2.68
Consensus Log Po/w :	2.47

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.16
Solubility :	0.138 mg/ml ; 0.000688 mol/l
Class :	Soluble
Log S (Ali) :	-2.88
Solubility :	0.264 mg/ml ; 0.00131 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.49
Solubility :	0.0652 mg/ml ; 0.000324 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.39

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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