89380-77-8 Methyl 3-hydroxy-5-nitrothiophene-2-carboxylate

Introduction

CAS No. :	89380-77-8	MDL No. :	MFCD09260843
Formula :	C6H5NO5S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CJHDSFKNSOHWCK-UHFFFAOYSA-N
M.W :	203.17	Pubchem ID :	54691283
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.17
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.44
TPSA :	120.59 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) :	-6.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.31
Log Po/w (XLOGP3) :	2.15
Log Po/w (WLOGP) :	1.15
Log Po/w (MLOGP) :	-0.74
Log Po/w (SILICOS-IT) :	-0.15
Consensus Log Po/w :	0.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.54
Solubility :	0.585 mg/ml ; 0.00288 mol/l
Class :	Soluble
Log S (Ali) :	-4.31
Solubility :	0.00985 mg/ml ; 0.0000485 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-0.56
Solubility :	56.6 mg/ml ; 0.279 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.78

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

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