Dimethyl terephthalate

Introduction

CAS No. :	120-61-6	MDL No. :	MFCD00008440
Formula :	C10H10O4	Boiling Point :	-
Linear Structure Formula :	C6H4(COOCH3)2	InChI Key :	WOZVHXUHUFLZGK-UHFFFAOYSA-N
M.W :	194.18	Pubchem ID :	8441
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.0
TPSA :	52.6 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) :	-5.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.34
Log Po/w (XLOGP3) :	2.25
Log Po/w (WLOGP) :	1.26
Log Po/w (MLOGP) :	1.82
Log Po/w (SILICOS-IT) :	1.61
Consensus Log Po/w :	1.86

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.51
Solubility :	0.594 mg/ml ; 0.00306 mol/l
Class :	Soluble
Log S (Ali) :	-2.99
Solubility :	0.198 mg/ml ; 0.00102 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.55
Solubility :	0.542 mg/ml ; 0.00279 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.16

Signal Word:	Danger	Class:	N/A
Precautionary Statements:	P501-P273-P260-P270-P271-P264-P312-P337+P313-P305+P351+P338-P332+P313-P304+P340+P312-P403+P233-P405	UN#:	N/A
Hazard Statements:	H303-H316-H320-H372-H335-H401	Packing Group:	N/A
GHS Pictogram:

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