2-Bromomethyl-terephthalic acid dimethyl ester

Introduction

CAS No. :	57834-13-6	MDL No. :	MFCD18251142
Formula :	C11H11BrO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UTIKNGRWJJKNBJ-UHFFFAOYSA-N
M.W :	287.11	Pubchem ID :	20310685
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.27
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	61.84
TPSA :	52.6 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.66
Log Po/w (XLOGP3) :	2.19
Log Po/w (WLOGP) :	2.0
Log Po/w (MLOGP) :	2.53
Log Po/w (SILICOS-IT) :	2.69
Consensus Log Po/w :	2.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.95
Solubility :	0.324 mg/ml ; 0.00113 mol/l
Class :	Soluble
Log S (Ali) :	-2.93
Solubility :	0.339 mg/ml ; 0.00118 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.8
Solubility :	0.0453 mg/ml ; 0.000158 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.33

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P201-P202-P261-P264-P270-P271-P280-P302+P352-P304+P340-P308+P313-P310-P330-P361-P403+P233-P405-P501	UN#:	2811
Hazard Statements:	H301-H311-H331-H341	Packing Group:	Ⅲ
GHS Pictogram:

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