2,4-Dichloro-3-fluorobromobenzene

Introduction

CAS No. :	1000573-15-8	MDL No. :	MFCD09878169
Formula :	C6H2BrCl2F	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GGVLXXOXZOFPJH-UHFFFAOYSA-N
M.W :	243.89	Pubchem ID :	44891203
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 :	44.12
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) :	-4.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.3
Log Po/w (XLOGP3) :	4.31
Log Po/w (WLOGP) :	4.32
Log Po/w (MLOGP) :	4.63
Log Po/w (SILICOS-IT) :	4.24
Consensus Log Po/w :	3.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.51
Solubility :	0.00751 mg/ml ; 0.0000308 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.02
Solubility :	0.0231 mg/ml ; 0.0000947 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.77
Solubility :	0.00417 mg/ml ; 0.0000171 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.87

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312-P330	UN#:	N/A
Hazard Statements:	H302-H315-H320-H335	Packing Group:	N/A
GHS Pictogram:

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