Didecyl phthalate

Introduction

CAS No. :	84-77-5	MDL No. :	MFCD00041915
Formula :	C28H46O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PGIBJVOPLXHHGS-UHFFFAOYSA-N
M.W :	446.66	Pubchem ID :	6788
Synonyms :

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.71
Num. rotatable bonds :	22
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	135.53
TPSA :	52.6 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-2.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.83
Log Po/w (XLOGP3) :	9.05
Log Po/w (WLOGP) :	8.28
Log Po/w (MLOGP) :	6.05
Log Po/w (SILICOS-IT) :	9.03
Consensus Log Po/w :	7.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.0
Solubility :	0.0000449 mg/ml ; 0.000000101 mol/l
Class :	Poorly soluble
Log S (Ali) :	-10.05
Solubility :	0.0000000401 mg/ml ; 0.0000000001 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-9.71
Solubility :	0.0000000863 mg/ml ; 0.0000000002 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.89

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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