2-Aminothiazolo[4,5-b]pyridin-5(4H)-one

Introduction

CAS No. :	13575-44-5	MDL No. :	MFCD13181701
Formula :	C6H5N3OS	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NRYBRTXDDWMMKX-UHFFFAOYSA-N
M.W :	167.19	Pubchem ID :	53485341
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	44.65
TPSA :	100.01 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) :	-7.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.04
Log Po/w (XLOGP3) :	0.39
Log Po/w (WLOGP) :	0.57
Log Po/w (MLOGP) :	0.3
Log Po/w (SILICOS-IT) :	2.11
Consensus Log Po/w :	0.88

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.73
Solubility :	3.13 mg/ml ; 0.0187 mol/l
Class :	Very soluble
Log S (Ali) :	-2.06
Solubility :	1.47 mg/ml ; 0.00879 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.14
Solubility :	1.22 mg/ml ; 0.00728 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.2

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

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