p-Phenylenedipropionicacid

Introduction

CAS No. :	4251-21-2	MDL No. :	MFCD00002779
Formula :	C12H14O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DFOCUWFSRVQSNI-UHFFFAOYSA-N
M.W :	222.24	Pubchem ID :	77926
Synonyms :		Chemical Name :	p-Phenylenedipropionicacid

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 :	2.0
Molar Refractivity :	59.15
TPSA :	74.6 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) :	-6.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.47
Log Po/w (XLOGP3) :	1.44
Log Po/w (WLOGP) :	1.72
Log Po/w (MLOGP) :	1.85
Log Po/w (SILICOS-IT) :	2.07
Consensus Log Po/w :	1.71

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.01
Solubility :	2.19 mg/ml ; 0.00985 mol/l
Class :	Soluble
Log S (Ali) :	-2.61
Solubility :	0.543 mg/ml ; 0.00244 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.77
Solubility :	0.377 mg/ml ; 0.00169 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.15

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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