1,4-Phenylene dipropionate

Introduction

CAS No. :	7402-28-0	MDL No. :	MFCD00082703
Formula :	C12H14O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HGXJNYNUTHMEOS-UHFFFAOYSA-N
M.W :	222.24	Pubchem ID :	244294
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 :	59.05
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) :	-5.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.67
Log Po/w (XLOGP3) :	2.37
Log Po/w (WLOGP) :	2.32
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) :	-2.59
Solubility :	0.568 mg/ml ; 0.00256 mol/l
Class :	Soluble
Log S (Ali) :	-3.12
Solubility :	0.17 mg/ml ; 0.000767 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 :	1.6

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

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