Methyl 2-(2-hydroxy-4,5-dimethoxybenzamido)thiazole-4-carboxylate

Introduction

CAS No. :	877997-99-4	MDL No. :	MFCD26127250
Formula :	C14H14N2O6S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KOPRMBXEMNEOOQ-UHFFFAOYSA-N
M.W :	338.34	Pubchem ID :	86711696
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.21
Num. rotatable bonds :	7
Num. H-bond acceptors :	7.0
Num. H-bond donors :	2.0
Molar Refractivity :	82.61
TPSA :	135.22 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.2
Log Po/w (XLOGP3) :	2.45
Log Po/w (WLOGP) :	1.71
Log Po/w (MLOGP) :	-0.23
Log Po/w (SILICOS-IT) :	2.27
Consensus Log Po/w :	1.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.37
Solubility :	0.143 mg/ml ; 0.000424 mol/l
Class :	Soluble
Log S (Ali) :	-4.93
Solubility :	0.00395 mg/ml ; 0.0000117 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.54
Solubility :	0.0983 mg/ml ; 0.00029 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.98

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

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