2-Bromo-1,3-dichloro-5-methoxybenzene

Introduction

CAS No. :	174913-20-3	MDL No. :	MFCD26743677
Formula :	C7H5BrCl2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SVEZPKVUIXAEOX-UHFFFAOYSA-N
M.W :	255.92	Pubchem ID :	59204836
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.65
TPSA :	9.23 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) :	-4.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.6
Log Po/w (XLOGP3) :	4.28
Log Po/w (WLOGP) :	3.76
Log Po/w (MLOGP) :	3.71
Log Po/w (SILICOS-IT) :	3.78
Consensus Log Po/w :	3.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.46
Solubility :	0.00886 mg/ml ; 0.0000346 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.19
Solubility :	0.0167 mg/ml ; 0.0000651 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.61
Solubility :	0.00624 mg/ml ; 0.0000244 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.76

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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