Di-n-octyl terephthalate

Introduction

CAS No. :	4654-26-6	MDL No. :	MFCD01939415
Formula :	C24H38O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OEIWPNWSDYFMIL-UHFFFAOYSA-N
M.W :	390.56	Pubchem ID :	62546
Synonyms :

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.67
Num. rotatable bonds :	18
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	116.3
TPSA :	52.6 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-1.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.63
Log Po/w (XLOGP3) :	9.86
Log Po/w (WLOGP) :	6.72
Log Po/w (MLOGP) :	5.24
Log Po/w (SILICOS-IT) :	7.32
Consensus Log Po/w :	6.95

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-7.44
Solubility :	0.0000141 mg/ml ; 0.000000036 mol/l
Class :	Poorly soluble
Log S (Ali) :	-10.89
Solubility :	0.0000000051 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-8.15
Solubility :	0.00000278 mg/ml ; 0.0000000071 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.15

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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