Diisobutyl terephthalate

Introduction

CAS No. :	18699-48-4	MDL No. :	MFCD01682719
Formula :	C16H22O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LQKWPGAPADIOSS-UHFFFAOYSA-N
M.W :	278.34	Pubchem ID :	29218
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	77.84
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) :	-3.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.71
Log Po/w (XLOGP3) :	5.69
Log Po/w (WLOGP) :	3.31
Log Po/w (MLOGP) :	3.43
Log Po/w (SILICOS-IT) :	3.63
Consensus Log Po/w :	3.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.84
Solubility :	0.00398 mg/ml ; 0.0000143 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.56
Solubility :	0.0000766 mg/ml ; 0.000000275 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-4.23
Solubility :	0.0164 mg/ml ; 0.000059 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.01

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

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