1-Bromo-3,4,5-trimethoxybenzene

Introduction

CAS No. :	2675-79-8	MDL No. :	MFCD00017169
Formula :	C9H11BrO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XAOOZMATJDXDQJ-UHFFFAOYSA-N
M.W :	247.09	Pubchem ID :	75885
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	53.62
TPSA :	27.69 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.68
Log Po/w (XLOGP3) :	2.62
Log Po/w (WLOGP) :	2.47
Log Po/w (MLOGP) :	1.9
Log Po/w (SILICOS-IT) :	2.51
Consensus Log Po/w :	2.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.17
Solubility :	0.169 mg/ml ; 0.000682 mol/l
Class :	Soluble
Log S (Ali) :	-2.85
Solubility :	0.348 mg/ml ; 0.00141 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.64
Solubility :	0.0569 mg/ml ; 0.00023 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.05

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280	UN#:
Hazard Statements:	H317	Packing Group:
GHS Pictogram:

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