3-(2-Thenoyl)propionic Acid

Introduction

CAS No. :	4653-08-1	MDL No. :	MFCD00022502
Formula :	C8H8O3S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ULJMYWHLMLRYSO-UHFFFAOYSA-N
M.W :	184.21	Pubchem ID :	78385
Synonyms :		Chemical Name :	3-(2-Thenoyl)propionic Acid

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.25
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	45.9
TPSA :	82.61 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) :	-7.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.17
Log Po/w (XLOGP3) :	-0.08
Log Po/w (WLOGP) :	1.8
Log Po/w (MLOGP) :	0.35
Log Po/w (SILICOS-IT) :	2.41
Consensus Log Po/w :	1.13

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-0.98
Solubility :	19.5 mg/ml ; 0.106 mol/l
Class :	Very soluble
Log S (Ali) :	-1.2
Solubility :	11.5 mg/ml ; 0.0627 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.8
Solubility :	2.93 mg/ml ; 0.0159 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.94

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

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