1,2-Dibromo-3-methoxybenzene

Introduction

CAS No. :	95970-22-2	MDL No. :	MFCD09864854
Formula :	C7H6Br2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KMUOJHYDIKYRQO-UHFFFAOYSA-N
M.W :	265.93	Pubchem ID :	11958056
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
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 :	48.33
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) :	-5.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.48
Log Po/w (XLOGP3) :	3.55
Log Po/w (WLOGP) :	3.22
Log Po/w (MLOGP) :	3.3
Log Po/w (SILICOS-IT) :	3.18
Consensus Log Po/w :	3.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.1
Solubility :	0.021 mg/ml ; 0.0000788 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.43
Solubility :	0.0991 mg/ml ; 0.000373 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.23
Solubility :	0.0156 mg/ml ; 0.0000587 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.5

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P273-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335-H413	Packing Group:
GHS Pictogram:

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