2-Amino-6,7-dihydrothiazolo[5,4-c]pyridin-4(5H)-one

Introduction

CAS No. :	26493-11-8	MDL No. :	MFCD14706760
Formula :	C6H7N3OS	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RCZQMGROGKEVLO-UHFFFAOYSA-N
M.W :	169.20	Pubchem ID :	70700682
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.33
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	46.28
TPSA :	96.25 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.98
Log Po/w (XLOGP3) :	0.29
Log Po/w (WLOGP) :	-0.36
Log Po/w (MLOGP) :	-0.56
Log Po/w (SILICOS-IT) :	1.61
Consensus Log Po/w :	0.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.41
Solubility :	6.61 mg/ml ; 0.0391 mol/l
Class :	Very soluble
Log S (Ali) :	-1.87
Solubility :	2.26 mg/ml ; 0.0134 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.7
Solubility :	3.38 mg/ml ; 0.02 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.47

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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