Ethyl 5-chloro-4-nitrothiophene-2-carboxylate

Introduction

CAS No. :	89640-03-9	MDL No. :	MFCD12974868
Formula :	C7H6ClNO4S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VJKXMTCBMRGJIE-UHFFFAOYSA-N
M.W :	235.64	Pubchem ID :	56763846
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.29
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	54.24
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) :	-5.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.8
Log Po/w (XLOGP3) :	2.95
Log Po/w (WLOGP) :	2.49
Log Po/w (MLOGP) :	0.76
Log Po/w (SILICOS-IT) :	1.27
Consensus Log Po/w :	1.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.16
Solubility :	0.163 mg/ml ; 0.000692 mol/l
Class :	Soluble
Log S (Ali) :	-4.72
Solubility :	0.00449 mg/ml ; 0.0000191 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.15
Solubility :	1.66 mg/ml ; 0.00705 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.92

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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