Methyl 3-bromo-2-(bromomethyl)-4,5-dimethoxybenzoate

Introduction

CAS No. :	1042722-41-7	MDL No. :	MFCD25954782
Formula :	C11H12Br2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GQHPLAGWOKBJEH-UHFFFAOYSA-N
M.W :	368.02	Pubchem ID :	72942195
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	71.24
TPSA :	44.76 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.89
Log Po/w (XLOGP3) :	2.97
Log Po/w (WLOGP) :	3.0
Log Po/w (MLOGP) :	2.73
Log Po/w (SILICOS-IT) :	3.52
Consensus Log Po/w :	3.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.92
Solubility :	0.0438 mg/ml ; 0.000119 mol/l
Class :	Soluble
Log S (Ali) :	-3.57
Solubility :	0.0983 mg/ml ; 0.000267 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.79
Solubility :	0.00602 mg/ml ; 0.0000164 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.62

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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