Methyl 6-bromo-2,3,4-trimethoxybenzoate

Introduction

CAS No. :	80141-07-7	MDL No. :	MFCD26407263
Formula :	C11H13BrO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FLJQTUJPNBCMPJ-UHFFFAOYSA-N
M.W :	305.12	Pubchem ID :	13940804
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	64.9
TPSA :	53.99 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) :	-6.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.97
Log Po/w (XLOGP3) :	2.38
Log Po/w (WLOGP) :	2.26
Log Po/w (MLOGP) :	1.77
Log Po/w (SILICOS-IT) :	2.52
Consensus Log Po/w :	2.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.16
Solubility :	0.21 mg/ml ; 0.000688 mol/l
Class :	Soluble
Log S (Ali) :	-3.15
Solubility :	0.214 mg/ml ; 0.0007 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.7
Solubility :	0.0614 mg/ml ; 0.000201 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.42

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312-P330	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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