Methyl 2-formylthiazole-4-carboxylate

Introduction

CAS No. :	921927-88-0	MDL No. :	MFCD18804139
Formula :	C6H5NO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MYVFZBRIMAKBEP-UHFFFAOYSA-N
M.W :	171.17	Pubchem ID :	15953680
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.17
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	38.78
TPSA :	84.5 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) :	-6.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.14
Log Po/w (XLOGP3) :	0.94
Log Po/w (WLOGP) :	0.74
Log Po/w (MLOGP) :	-0.92
Log Po/w (SILICOS-IT) :	2.05
Consensus Log Po/w :	0.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.63
Solubility :	4.0 mg/ml ; 0.0233 mol/l
Class :	Very soluble
Log S (Ali) :	-2.3
Solubility :	0.856 mg/ml ; 0.005 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.31
Solubility :	8.31 mg/ml ; 0.0485 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.64

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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