1,2,4,5-Tetrabromo-3,6-dichlorobenzene

Introduction

CAS No. :	31604-30-5	MDL No. :	MFCD00192661
Formula :	C6Br4Cl2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZFQCODABQWEQLM-UHFFFAOYSA-N
M.W :	462.59	Pubchem ID :	3351387
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
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 :	67.26
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.82
Log Po/w (XLOGP3) :	5.94
Log Po/w (WLOGP) :	6.04
Log Po/w (MLOGP) :	6.28
Log Po/w (SILICOS-IT) :	5.89
Consensus Log Po/w :	5.39

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-6.82
Solubility :	0.00007 mg/ml ; 0.000000151 mol/l
Class :	Poorly soluble
Log S (Ali) :	-5.72
Solubility :	0.000891 mg/ml ; 0.00000193 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.9
Solubility :	0.0000582 mg/ml ; 0.000000126 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.2

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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