4-(Thiophen-3-yl)-3-(trifluoromethyl)benzoic acid

Introduction

CAS No. :	2340293-28-7	MDL No. :	MFCD31916168
Formula :	C12H7F3O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CMMVEZZYOACBRY-UHFFFAOYSA-N
M.W :	272.24	Pubchem ID :	138958555
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.08
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	61.72
TPSA :	65.54 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.07
Log Po/w (XLOGP3) :	3.64
Log Po/w (WLOGP) :	5.28
Log Po/w (MLOGP) :	3.2
Log Po/w (SILICOS-IT) :	4.56
Consensus Log Po/w :	3.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.08
Solubility :	0.0229 mg/ml ; 0.0000841 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.7
Solubility :	0.00537 mg/ml ; 0.0000197 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.44
Solubility :	0.00979 mg/ml ; 0.000036 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.36

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H319	Packing Group:	N/A
GHS Pictogram:

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