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

Introduction

CAS No. :	89166-85-8	MDL No. :	MFCD00828481
Formula :	C5H2ClNO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FZKDYXWPDMALDM-UHFFFAOYSA-N
M.W :	207.59	Pubchem ID :	13205563
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	45.11
TPSA :	111.36 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) :	-5.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.86
Log Po/w (XLOGP3) :	2.25
Log Po/w (WLOGP) :	2.01
Log Po/w (MLOGP) :	0.07
Log Po/w (SILICOS-IT) :	0.56
Consensus Log Po/w :	1.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.72
Solubility :	0.395 mg/ml ; 0.0019 mol/l
Class :	Soluble
Log S (Ali) :	-4.22
Solubility :	0.0124 mg/ml ; 0.0000596 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-1.04
Solubility :	18.8 mg/ml ; 0.0904 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.73

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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