Methyl 2-(2,5-dimethylthiazol-4-yl)acetate

Introduction

CAS No. :	306937-37-1	MDL No. :	MFCD02677686
Formula :	C8H11NO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AUEJOXGQRQYLDJ-UHFFFAOYSA-N
M.W :	185.24	Pubchem ID :	2801571
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.5
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	47.91
TPSA :	67.43 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.24
Log Po/w (XLOGP3) :	1.58
Log Po/w (WLOGP) :	1.48
Log Po/w (MLOGP) :	0.44
Log Po/w (SILICOS-IT) :	3.11
Consensus Log Po/w :	1.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.09
Solubility :	1.49 mg/ml ; 0.00805 mol/l
Class :	Soluble
Log S (Ali) :	-2.61
Solubility :	0.458 mg/ml ; 0.00247 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.55
Solubility :	0.521 mg/ml ; 0.00281 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.47

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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