Ethyl 2,5-dichlorothiazole-4-carboxylate

Introduction

CAS No. :	135925-33-6	MDL No. :	MFCD16615250
Formula :	C6H5Cl2NO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RVQIIQNBWNEWKU-UHFFFAOYSA-N
M.W :	226.08	Pubchem ID :	15091386
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	48.22
TPSA :	67.43 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.38
Log Po/w (XLOGP3) :	3.43
Log Po/w (WLOGP) :	2.63
Log Po/w (MLOGP) :	1.24
Log Po/w (SILICOS-IT) :	3.55
Consensus Log Po/w :	2.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.51
Solubility :	0.0694 mg/ml ; 0.000307 mol/l
Class :	Soluble
Log S (Ali) :	-4.53
Solubility :	0.00673 mg/ml ; 0.0000297 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.02
Solubility :	0.218 mg/ml ; 0.000966 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.84

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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