1-Bromo-2-ethoxybenzene

Introduction

CAS No. :	583-19-7	MDL No. :	MFCD00061092
Formula :	C8H9BrO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JVEQWIQHHWNMQX-UHFFFAOYSA-N
M.W :	201.06	Pubchem ID :	68500
Synonyms :

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 :	0.0
Molar Refractivity :	45.44
TPSA :	9.23 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) :	-5.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.48
Log Po/w (XLOGP3) :	3.23
Log Po/w (WLOGP) :	2.85
Log Po/w (MLOGP) :	2.88
Log Po/w (SILICOS-IT) :	2.83
Consensus Log Po/w :	2.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.43
Solubility :	0.0741 mg/ml ; 0.000369 mol/l
Class :	Soluble
Log S (Ali) :	-3.1
Solubility :	0.161 mg/ml ; 0.0008 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.79
Solubility :	0.0328 mg/ml ; 0.000163 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.24

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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