3-Thiopheneacetic acid

Introduction

CAS No. :	6964-21-2	MDL No. :	MFCD00005473
Formula :	C6H6O2S	Boiling Point :	-
Linear Structure Formula :	SC4H3CH2CO2H	InChI Key :	RCNOGGGBSSVMAS-UHFFFAOYSA-N
M.W :	142.18	Pubchem ID :	23404
Synonyms :	3-Thienylacetic acid

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.17
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	35.86
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) :	-6.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.23
Log Po/w (XLOGP3) :	0.72
Log Po/w (WLOGP) :	1.38
Log Po/w (MLOGP) :	0.63
Log Po/w (SILICOS-IT) :	2.21
Consensus Log Po/w :	1.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.45
Solubility :	5.0 mg/ml ; 0.0351 mol/l
Class :	Very soluble
Log S (Ali) :	-1.67
Solubility :	3.01 mg/ml ; 0.0212 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.42
Solubility :	5.42 mg/ml ; 0.0381 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.86

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

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