Methyl 5-(difluoromethyl)thiophene-2-carboxylate

Introduction

CAS No. :	189331-34-8	MDL No. :	MFCD29767665
Formula :	C7H6F2O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XDSSBKAZAWFHPM-UHFFFAOYSA-N
M.W :	192.18	Pubchem ID :	54464229
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.29
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	40.67
TPSA :	54.54 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) :	-5.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.0
Log Po/w (XLOGP3) :	2.44
Log Po/w (WLOGP) :	2.99
Log Po/w (MLOGP) :	1.85
Log Po/w (SILICOS-IT) :	3.25
Consensus Log Po/w :	2.51

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.68
Solubility :	0.402 mg/ml ; 0.00209 mol/l
Class :	Soluble
Log S (Ali) :	-3.23
Solubility :	0.114 mg/ml ; 0.000591 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.35
Solubility :	0.853 mg/ml ; 0.00444 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.5

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312-P330	UN#:	N/A
Hazard Statements:	H302-H315-H320-H335	Packing Group:	N/A
GHS Pictogram:

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