1-Bromo-2,4-dichloro-5-nitrobenzene

Introduction

CAS No. :	65001-80-1	MDL No. :	MFCD16038032
Formula :	C6H2BrCl2NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SAGMAWQXVPKKAP-UHFFFAOYSA-N
M.W :	270.90	Pubchem ID :	53216242
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.98
TPSA :	45.82 Ų

Pharmacokinetics

GI absorption :	High
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) :	-5.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.79
Log Po/w (XLOGP3) :	3.54
Log Po/w (WLOGP) :	3.66
Log Po/w (MLOGP) :	3.61
Log Po/w (SILICOS-IT) :	1.7
Consensus Log Po/w :	2.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.05
Solubility :	0.0239 mg/ml ; 0.0000884 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.19
Solubility :	0.0176 mg/ml ; 0.000065 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.86
Solubility :	0.0372 mg/ml ; 0.000137 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.22

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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