Ethyl 2-amino-5-bromothiazole-4-carboxylate

Introduction

CAS No. :	61830-21-5	MDL No. :	MFCD06669909
Formula :	C6H7BrN2O2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	TWGNDRMYYDZGFI-UHFFFAOYSA-N
M.W :	251.10	Pubchem ID :	1284665
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	50.3
TPSA :	93.45 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.98
Log Po/w (XLOGP3) :	2.18
Log Po/w (WLOGP) :	1.67
Log Po/w (MLOGP) :	0.63
Log Po/w (SILICOS-IT) :	2.23
Consensus Log Po/w :	1.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.88
Solubility :	0.331 mg/ml ; 0.00132 mol/l
Class :	Soluble
Log S (Ali) :	-3.78
Solubility :	0.0421 mg/ml ; 0.000168 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.27
Solubility :	1.34 mg/ml ; 0.00532 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.81

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

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