1-Bromo-2,5-dimethoxy-4-((4-methoxybenzyl)oxy)benzene

Introduction

CAS No. :	1646152-54-6	MDL No. :	MFCD28144963
Formula :	C16H17BrO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZTZPOCYIVDAQOX-UHFFFAOYSA-N
M.W :	353.21	Pubchem ID :	86346412
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.25
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	84.6
TPSA :	36.92 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.65
Log Po/w (XLOGP3) :	3.99
Log Po/w (WLOGP) :	3.9
Log Po/w (MLOGP) :	2.89
Log Po/w (SILICOS-IT) :	4.16
Consensus Log Po/w :	3.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.57
Solubility :	0.0095 mg/ml ; 0.0000269 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.47
Solubility :	0.0121 mg/ml ; 0.0000341 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.25
Solubility :	0.000197 mg/ml ; 0.000000558 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.56

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

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