1-Bromo-2,4-dichloro-3-methylbenzene

Introduction

CAS No. :	127049-87-0	MDL No. :	MFCD09878179
Formula :	C7H5BrCl2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DGAYFCFQKDUHQN-UHFFFAOYSA-N
M.W :	239.93	Pubchem ID :	14801175
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.13
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) :	-4.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.56
Log Po/w (XLOGP3) :	4.14
Log Po/w (WLOGP) :	4.06
Log Po/w (MLOGP) :	4.51
Log Po/w (SILICOS-IT) :	4.24
Consensus Log Po/w :	3.9

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.38
Solubility :	0.01 mg/ml ; 0.0000417 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.85
Solubility :	0.0341 mg/ml ; 0.000142 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.88
Solubility :	0.0032 mg/ml ; 0.0000133 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.71

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

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