2-Methoxy-4-methylthiazole-5-carboxylic acid

Introduction

CAS No. :	126909-38-4	MDL No. :	MFCD08456936
Formula :	C6H7NO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NNMGTKSNBXYSER-UHFFFAOYSA-N
M.W :	173.19	Pubchem ID :	16494899
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	40.53
TPSA :	87.66 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.26
Log Po/w (XLOGP3) :	1.52
Log Po/w (WLOGP) :	1.16
Log Po/w (MLOGP) :	-0.16
Log Po/w (SILICOS-IT) :	1.87
Consensus Log Po/w :	1.13

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.08
Solubility :	1.45 mg/ml ; 0.0084 mol/l
Class :	Soluble
Log S (Ali) :	-2.97
Solubility :	0.186 mg/ml ; 0.00107 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.18
Solubility :	11.5 mg/ml ; 0.0662 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.85

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P233-P260-P261-P264-P271-P280-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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