5-Chloro-4-nitrothiophene-2-carboxylic acid methyl ester

Introduction

CAS No. :	57800-76-7	MDL No. :	MFCD08275718
Formula :	C6H4ClNO4S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IJSXVHIIYIMVTM-UHFFFAOYSA-N
M.W :	221.62	Pubchem ID :	13205564
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
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 :	49.43
TPSA :	100.36 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.44
Log Po/w (XLOGP3) :	2.58
Log Po/w (WLOGP) :	2.1
Log Po/w (MLOGP) :	0.43
Log Po/w (SILICOS-IT) :	0.97
Consensus Log Po/w :	1.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.93
Solubility :	0.263 mg/ml ; 0.00119 mol/l
Class :	Soluble
Log S (Ali) :	-4.34
Solubility :	0.0102 mg/ml ; 0.0000461 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-1.75
Solubility :	3.97 mg/ml ; 0.0179 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.82

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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