Ethyl 5-chlorothiophene-2-carboxylate

Introduction

CAS No. :	5751-82-6	MDL No. :	MFCD00051732
Formula :	C7H7ClO2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BMOKMXXTOZFEIZ-UHFFFAOYSA-N
M.W :	190.65	Pubchem ID :	521808
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.29
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.42
TPSA :	54.54 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.52
Log Po/w (XLOGP3) :	3.12
Log Po/w (WLOGP) :	2.58
Log Po/w (MLOGP) :	1.85
Log Po/w (SILICOS-IT) :	3.32
Consensus Log Po/w :	2.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.13
Solubility :	0.143 mg/ml ; 0.000748 mol/l
Class :	Soluble
Log S (Ali) :	-3.93
Solubility :	0.0222 mg/ml ; 0.000116 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.77
Solubility :	0.327 mg/ml ; 0.00171 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.47

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

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