Ethyl 2-(tert-butyl)thiazole-5-carboxylate

Introduction

CAS No. :	1012881-37-6	MDL No. :	MFCD28137670
Formula :	C10H15NO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KZJMIYNMRNUMFW-UHFFFAOYSA-N
M.W :	213.30	Pubchem ID :	58790083
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.6
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	57.47
TPSA :	67.43 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.79
Log Po/w (XLOGP3) :	3.21
Log Po/w (WLOGP) :	2.62
Log Po/w (MLOGP) :	1.33
Log Po/w (SILICOS-IT) :	3.38
Consensus Log Po/w :	2.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.19
Solubility :	0.139 mg/ml ; 0.000653 mol/l
Class :	Soluble
Log S (Ali) :	-4.3
Solubility :	0.0107 mg/ml ; 0.0000503 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.99
Solubility :	0.217 mg/ml ; 0.00102 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.84

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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