1-(Thiophen-2-yl)cyclopropanecarboxylic acid

Introduction

CAS No. :	162959-94-6	MDL No. :	MFCD16622241
Formula :	C8H8O2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JZGVANXRGMMXGJ-UHFFFAOYSA-N
M.W :	168.21	Pubchem ID :	18975706
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.38
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.25
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) :	-6.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.49
Log Po/w (XLOGP3) :	1.45
Log Po/w (WLOGP) :	1.8
Log Po/w (MLOGP) :	1.32
Log Po/w (SILICOS-IT) :	2.91
Consensus Log Po/w :	1.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.0
Solubility :	1.68 mg/ml ; 0.00998 mol/l
Class :	Soluble
Log S (Ali) :	-2.43
Solubility :	0.622 mg/ml ; 0.0037 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.85
Solubility :	2.37 mg/ml ; 0.0141 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.05

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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