2-((2R,3R,4S,5R)-3,4-Dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)thiazole-4-carboxamide

Introduction

CAS No. :	60084-10-8	MDL No. :	MFCD00866494
Formula :	C9H12N2O5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FVRDYQYEVDDKCR-DBRKOABJSA-N
M.W :	260.27	Pubchem ID :	457954
Synonyms :	Riboxamide;NSC 286193;TCAR.	Chemical Name :	2-((2R,3R,4S,5R)-3,4-Dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)thiazole-4-carboxamide

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.56
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	4.0
Molar Refractivity :	56.86
TPSA :	154.14 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-9.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.14
Log Po/w (XLOGP3) :	-1.73
Log Po/w (WLOGP) :	-1.93
Log Po/w (MLOGP) :	-2.68
Log Po/w (SILICOS-IT) :	-0.27
Consensus Log Po/w :	-1.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.38
Solubility :	108.0 mg/ml ; 0.414 mol/l
Class :	Very soluble
Log S (Ali) :	-0.99
Solubility :	26.5 mg/ml ; 0.102 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.51
Solubility :	833.0 mg/ml ; 3.2 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	4.12

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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