Methyl 2-bromo-4-(2-methoxy-2-oxoethyl)thiazole-5-carboxylate

Introduction

CAS No. :	365996-71-0	MDL No. :	MFCD13195322
Formula :	C8H8BrNO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FMLBJOMKVCNUEY-UHFFFAOYSA-N
M.W :	294.12	Pubchem ID :	22934839
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.38
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	56.96
TPSA :	93.73 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) :	-6.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.48
Log Po/w (XLOGP3) :	1.99
Log Po/w (WLOGP) :	1.41
Log Po/w (MLOGP) :	0.49
Log Po/w (SILICOS-IT) :	2.85
Consensus Log Po/w :	1.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.83
Solubility :	0.431 mg/ml ; 0.00147 mol/l
Class :	Soluble
Log S (Ali) :	-3.58
Solubility :	0.0766 mg/ml ; 0.00026 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.7
Solubility :	0.592 mg/ml ; 0.00201 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.0

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

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