Ethyl methyl terephthalate

Introduction

CAS No. :	22163-52-6	MDL No. :	MFCD06204313
Formula :	C11H12O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SGPZSOQUJLFTMQ-UHFFFAOYSA-N
M.W :	208.21	Pubchem ID :	596033
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
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 :	53.81
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) :	-5.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.62
Log Po/w (XLOGP3) :	2.39
Log Po/w (WLOGP) :	1.65
Log Po/w (MLOGP) :	2.11
Log Po/w (SILICOS-IT) :	1.99
Consensus Log Po/w :	2.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.6
Solubility :	0.52 mg/ml ; 0.0025 mol/l
Class :	Soluble
Log S (Ali) :	-3.14
Solubility :	0.152 mg/ml ; 0.000731 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.96
Solubility :	0.228 mg/ml ; 0.00109 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.44

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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