Methyl 4,5-dichlorothiophene-2-carboxylate

Introduction

CAS No. :	89281-29-8	MDL No. :	MFCD16038671
Formula :	C6H4Cl2O2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GOBRIDHOJYOFTD-UHFFFAOYSA-N
M.W :	211.07	Pubchem ID :	70701052
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.17
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.62
TPSA :	54.54 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.41
Log Po/w (XLOGP3) :	3.38
Log Po/w (WLOGP) :	2.84
Log Po/w (MLOGP) :	2.12
Log Po/w (SILICOS-IT) :	3.68
Consensus Log Po/w :	2.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.48
Solubility :	0.0695 mg/ml ; 0.000329 mol/l
Class :	Soluble
Log S (Ali) :	-4.2
Solubility :	0.0132 mg/ml ; 0.0000625 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.98
Solubility :	0.22 mg/ml ; 0.00104 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.8

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

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