Methyl 5-nitrothiophene-2-carboxylate

Introduction

CAS No. :	5832-01-9	MDL No. :	MFCD02702303
Formula :	C6H5NO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ROZWUNOYMSUTKS-UHFFFAOYSA-N
M.W :	187.17	Pubchem ID :	79908
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.17
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.42
TPSA :	100.36 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) :	-6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.56
Log Po/w (XLOGP3) :	1.95
Log Po/w (WLOGP) :	1.44
Log Po/w (MLOGP) :	-0.2
Log Po/w (SILICOS-IT) :	0.28
Consensus Log Po/w :	1.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.34
Solubility :	0.857 mg/ml ; 0.00458 mol/l
Class :	Soluble
Log S (Ali) :	-3.68
Solubility :	0.0389 mg/ml ; 0.000208 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.13
Solubility :	14.0 mg/ml ; 0.0748 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.54

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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