4-Bromo-5-(trifluoromethyl)thiophene-2-carboxylic acid

Introduction

CAS No. :	1034188-24-3	MDL No. :	MFCD28099386
Formula :	C6H2BrF3O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	275.04	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
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 :	43.98
TPSA :	65.54 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.68
Log Po/w (XLOGP3) :	3.07
Log Po/w (WLOGP) :	4.38
Log Po/w (MLOGP) :	2.44
Log Po/w (SILICOS-IT) :	3.7
Consensus Log Po/w :	3.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.63
Solubility :	0.0642 mg/ml ; 0.000233 mol/l
Class :	Soluble
Log S (Ali) :	-4.11
Solubility :	0.0212 mg/ml ; 0.000077 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.78
Solubility :	0.459 mg/ml ; 0.00167 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.62

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H320-H335	Packing Group:	N/A
GHS Pictogram:

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