4-Bromo-1-(bromomethyl)-2-methoxybenzene

Introduction

CAS No. :	854778-42-0	MDL No. :	MFCD11036356
Formula :	C8H8Br2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZGNKVLNPAFWDIC-UHFFFAOYSA-N
M.W :	279.96	Pubchem ID :	53418032
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	53.47
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 :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.68
Log Po/w (XLOGP3) :	3.14
Log Po/w (WLOGP) :	3.2
Log Po/w (MLOGP) :	3.32
Log Po/w (SILICOS-IT) :	3.5
Consensus Log Po/w :	3.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.83
Solubility :	0.0418 mg/ml ; 0.000149 mol/l
Class :	Soluble
Log S (Ali) :	-3.0
Solubility :	0.278 mg/ml ; 0.000992 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.63
Solubility :	0.00655 mg/ml ; 0.0000234 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.7

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	1759
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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