Diethyl isophthalate

Introduction

CAS No. :	636-53-3	MDL No. :	MFCD01717556
Formula :	C12H14O4	Boiling Point :	-
Linear Structure Formula :	C6H4(COOC2H5)2	InChI Key :	JLVWYWVLMFVCDI-UHFFFAOYSA-N
M.W :	222.24	Pubchem ID :	12491
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	58.61
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) :	-5.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.82
Log Po/w (XLOGP3) :	2.49
Log Po/w (WLOGP) :	2.04
Log Po/w (MLOGP) :	2.39
Log Po/w (SILICOS-IT) :	2.37
Consensus Log Po/w :	2.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.67
Solubility :	0.477 mg/ml ; 0.00215 mol/l
Class :	Soluble
Log S (Ali) :	-3.24
Solubility :	0.128 mg/ml ; 0.000576 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.37
Solubility :	0.0955 mg/ml ; 0.00043 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.84

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

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