1-Bromo-4-ethyl-2-fluorobenzene

Introduction

CAS No. :	928304-44-3	MDL No. :	MFCD22044817
Formula :	C8H8BrF	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GTBMBEKUGNUTLQ-UHFFFAOYSA-N
M.W :	203.05	Pubchem ID :	66570675
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	43.87
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.52
Log Po/w (XLOGP3) :	3.51
Log Po/w (WLOGP) :	3.57
Log Po/w (MLOGP) :	4.1
Log Po/w (SILICOS-IT) :	3.71
Consensus Log Po/w :	3.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.69
Solubility :	0.0416 mg/ml ; 0.000205 mol/l
Class :	Soluble
Log S (Ali) :	-3.19
Solubility :	0.13 mg/ml ; 0.00064 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.33
Solubility :	0.00959 mg/ml ; 0.0000472 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.45

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362	UN#:
Hazard Statements:	H315-H319	Packing Group:
GHS Pictogram:

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