Ethyl 2-(((tert-butoxycarbonyl)amino)methyl)thiazole-4-carboxylate

Introduction

CAS No. :	96929-05-4	MDL No. :	MFCD09878704
Formula :	C12H18N2O4S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IIBLNWWFRAOZDR-UHFFFAOYSA-N
M.W :	286.35	Pubchem ID :	9925901
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.58
Num. rotatable bonds :	8
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	71.72
TPSA :	105.76 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.33
Log Po/w (XLOGP3) :	2.04
Log Po/w (WLOGP) :	2.19
Log Po/w (MLOGP) :	0.54
Log Po/w (SILICOS-IT) :	2.56
Consensus Log Po/w :	2.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.57
Solubility :	0.776 mg/ml ; 0.00271 mol/l
Class :	Soluble
Log S (Ali) :	-3.89
Solubility :	0.037 mg/ml ; 0.000129 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.13
Solubility :	0.214 mg/ml ; 0.000746 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.35

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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