Methyl 5-bromo-2-((tert-butoxycarbonyl)amino)thiazole-4-carboxylate

Introduction

CAS No. :	914349-71-6	MDL No. :	MFCD07782035
Formula :	C10H13BrN2O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BUOGHUPVVLMNNM-UHFFFAOYSA-N
M.W :	337.19	Pubchem ID :	45036902
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.5
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	71.34
TPSA :	105.76 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.73
Log Po/w (XLOGP3) :	3.06
Log Po/w (WLOGP) :	2.85
Log Po/w (MLOGP) :	0.93
Log Po/w (SILICOS-IT) :	2.51
Consensus Log Po/w :	2.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.67
Solubility :	0.0724 mg/ml ; 0.000215 mol/l
Class :	Soluble
Log S (Ali) :	-4.95
Solubility :	0.0038 mg/ml ; 0.0000113 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.14
Solubility :	0.243 mg/ml ; 0.000719 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.32

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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