2-(Thiophen-2-yl)acetic acid

Introduction

CAS No. :	1918-77-0	MDL No. :	MFCD00005458
Formula :	C6H6O2S	Boiling Point :	-
Linear Structure Formula :	SC4H3CH2COOH	InChI Key :	SMJRBWINMFUUDS-UHFFFAOYSA-N
M.W :	142.18	Pubchem ID :	15970
Synonyms :		Chemical Name :	2-(Thiophen-2-yl)acetic 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) :	-6.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.28
Log Po/w (XLOGP3) :	0.98
Log Po/w (WLOGP) :	1.38
Log Po/w (MLOGP) :	0.63
Log Po/w (SILICOS-IT) :	2.21
Consensus Log Po/w :	1.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.62
Solubility :	3.43 mg/ml ; 0.0241 mol/l
Class :	Very soluble
Log S (Ali) :	-1.94
Solubility :	1.62 mg/ml ; 0.0114 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 :	1.97

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3261
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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