1-Bromo-3-fluoro-5-methoxybenzene

Introduction

CAS No. :	29578-39-0	MDL No. :	MFCD01861129
Formula :	C7H6BrFO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XVNQVSGOIUYOPB-UHFFFAOYSA-N
M.W :	205.02	Pubchem ID :	10822094
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	40.59
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) :	-5.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.38
Log Po/w (XLOGP3) :	2.68
Log Po/w (WLOGP) :	3.02
Log Po/w (MLOGP) :	2.99
Log Po/w (SILICOS-IT) :	2.92
Consensus Log Po/w :	2.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.18
Solubility :	0.136 mg/ml ; 0.000664 mol/l
Class :	Soluble
Log S (Ali) :	-2.53
Solubility :	0.611 mg/ml ; 0.00298 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.66
Solubility :	0.0446 mg/ml ; 0.000218 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.58

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P210-P264-P280-P302+P350-P305+P351+P338-P332+P313-P337+P313-P362-P403+P235-P501	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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