(E)-3-(4-Propoxyphenyl)acrylic acid

Introduction

CAS No. :	151539-67-2	MDL No. :	N/A
Formula :	C12H14O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WTYNDSOJMSGRQV-VMPITWQZSA-N
M.W :	206.24	Pubchem ID :	5948800
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	59.22
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) :	-5.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.23
Log Po/w (XLOGP3) :	3.57
Log Po/w (WLOGP) :	2.46
Log Po/w (MLOGP) :	2.16
Log Po/w (SILICOS-IT) :	2.48
Consensus Log Po/w :	2.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.33
Solubility :	0.0956 mg/ml ; 0.000464 mol/l
Class :	Soluble
Log S (Ali) :	-4.23
Solubility :	0.0121 mg/ml ; 0.0000585 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.8
Solubility :	0.324 mg/ml ; 0.00157 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.92

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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