Ethyl 2-bromothiazole-4-carboxylate

Introduction

CAS No. :	100367-77-9	MDL No. :	MFCD03788564
Formula :	C6H6BrNO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CNHISCQPKKGDPO-UHFFFAOYSA-N
M.W :	236.09	Pubchem ID :	353965
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.9
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) :	-5.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.22
Log Po/w (XLOGP3) :	2.53
Log Po/w (WLOGP) :	2.08
Log Po/w (MLOGP) :	0.81
Log Po/w (SILICOS-IT) :	2.9
Consensus Log Po/w :	2.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.04
Solubility :	0.217 mg/ml ; 0.00092 mol/l
Class :	Soluble
Log S (Ali) :	-3.59
Solubility :	0.0603 mg/ml ; 0.000255 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.63
Solubility :	0.547 mg/ml ; 0.00232 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.86

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

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