Methyl 4,5-dichloro-3-hydroxythiophene-2-carboxylate

Introduction

CAS No. :	96232-70-1	MDL No. :	MFCD15071695
Formula :	C6H4Cl2O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OKYOKWYLOLTNFT-UHFFFAOYSA-N
M.W :	227.07	Pubchem ID :	54706807
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.17
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	47.64
TPSA :	74.77 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) :	-5.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.08
Log Po/w (XLOGP3) :	3.57
Log Po/w (WLOGP) :	2.55
Log Po/w (MLOGP) :	1.51
Log Po/w (SILICOS-IT) :	3.24
Consensus Log Po/w :	2.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.67
Solubility :	0.0482 mg/ml ; 0.000212 mol/l
Class :	Soluble
Log S (Ali) :	-4.83
Solubility :	0.00339 mg/ml ; 0.0000149 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.41
Solubility :	0.887 mg/ml ; 0.00391 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.97

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

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