3-(Thiophen-3-yl)propanoic acid

Introduction

CAS No. :	16378-06-6	MDL No. :	MFCD06655385
Formula :	C7H8O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YUSDDNTYMDWOCY-UHFFFAOYSA-N
M.W :	156.20	Pubchem ID :	268918
Synonyms :		Chemical Name :	3-(Thiophen-3-yl)propanoic acid

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.29
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	40.67
TPSA :	65.54 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) :	-5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.48
Log Po/w (XLOGP3) :	1.78
Log Po/w (WLOGP) :	1.77
Log Po/w (MLOGP) :	0.98
Log Po/w (SILICOS-IT) :	2.51
Consensus Log Po/w :	1.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.1
Solubility :	1.24 mg/ml ; 0.00791 mol/l
Class :	Soluble
Log S (Ali) :	-2.77
Solubility :	0.262 mg/ml ; 0.00168 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.83
Solubility :	2.28 mg/ml ; 0.0146 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.83

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

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