1,3-Dibromo-2-chloro-5-fluorobenzene

Introduction

CAS No. :	179897-90-6	MDL No. :	MFCD00061122
Formula :	C6H2Br2ClF	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PZKDJJMHRYNBOR-UHFFFAOYSA-N
M.W :	288.34	Pubchem ID :	2724604
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.81
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.46
Log Po/w (XLOGP3) :	4.03
Log Po/w (WLOGP) :	4.42
Log Po/w (MLOGP) :	4.78
Log Po/w (SILICOS-IT) :	4.27
Consensus Log Po/w :	3.99

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.61
Solubility :	0.00707 mg/ml ; 0.0000245 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.73
Solubility :	0.0533 mg/ml ; 0.000185 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.99
Solubility :	0.00294 mg/ml ; 0.0000102 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.68

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

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