3-(Trifluoromethyl)thiophene-2-carboxylic acid

Introduction

CAS No. :	767337-59-7	MDL No. :	MFCD20657880
Formula :	C6H3F3O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RORUTVAAZYUSSQ-UHFFFAOYSA-N
M.W :	196.15	Pubchem ID :	21100028
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.17
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	36.28
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) :	-5.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.32
Log Po/w (XLOGP3) :	2.35
Log Po/w (WLOGP) :	3.62
Log Po/w (MLOGP) :	1.69
Log Po/w (SILICOS-IT) :	2.97
Consensus Log Po/w :	2.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.71
Solubility :	0.38 mg/ml ; 0.00194 mol/l
Class :	Soluble
Log S (Ali) :	-3.37
Solubility :	0.0844 mg/ml ; 0.00043 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.93
Solubility :	2.3 mg/ml ; 0.0117 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.11

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

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