1-Bromo-3-chlorobenzene

Introduction

CAS No. :	108-37-2	MDL No. :	MFCD00000568
Formula :	C6H4BrCl	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JRGGUPZKKTVKOV-UHFFFAOYSA-N
M.W :	191.45	Pubchem ID :	7928
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.15
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.24
Log Po/w (XLOGP3) :	3.7
Log Po/w (WLOGP) :	3.1
Log Po/w (MLOGP) :	3.64
Log Po/w (SILICOS-IT) :	3.22
Consensus Log Po/w :	3.18

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.91
Solubility :	0.0234 mg/ml ; 0.000122 mol/l
Class :	Soluble
Log S (Ali) :	-3.39
Solubility :	0.0779 mg/ml ; 0.000407 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.87
Solubility :	0.0259 mg/ml ; 0.000136 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.53

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H227-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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