3-(4-Propoxyphenyl)propanoic acid

Introduction

CAS No. :	3243-40-1	MDL No. :	MFCD00484121
Formula :	C12H16O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SOFMLHAGBATXNZ-UHFFFAOYSA-N
M.W :	208.25	Pubchem ID :	2255935
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	58.9
TPSA :	46.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.19
Log Po/w (XLOGP3) :	2.79
Log Po/w (WLOGP) :	2.49
Log Po/w (MLOGP) :	2.25
Log Po/w (SILICOS-IT) :	2.66
Consensus Log Po/w :	2.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.79
Solubility :	0.339 mg/ml ; 0.00163 mol/l
Class :	Soluble
Log S (Ali) :	-3.42
Solubility :	0.0785 mg/ml ; 0.000377 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.52
Solubility :	0.0623 mg/ml ; 0.000299 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.46

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P271-P302+P352-P305+P351+P338-P362-P403+P233-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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