1-((2R,3R,4S,5R)-3,4-Dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-4-(hydroxyimino)-3,4-dihydropy

Introduction

CAS No. :	3258-02-4	MDL No. :
Formula :	C9H13N3O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XCUAIINAJCDIPM-XVFCMESISA-N
M.W :	259.22	Pubchem ID :	197020
Synonyms :		Chemical Name :	1-((2R,3R,4S,5R)-3,4-Dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-4-(hydroxyimino)-3,4-dihydropyrimidin-2(1H)-one

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.56
Num. rotatable bonds :	2
Num. H-bond acceptors :	7.0
Num. H-bond donors :	5.0
Molar Refractivity :	55.35
TPSA :	140.3 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) :	-9.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.66
Log Po/w (XLOGP3) :	-1.72
Log Po/w (WLOGP) :	-3.25
Log Po/w (MLOGP) :	-2.21
Log Po/w (SILICOS-IT) :	-1.68
Consensus Log Po/w :	-1.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.48
Solubility :	86.2 mg/ml ; 0.333 mol/l
Class :	Very soluble
Log S (Ali) :	-0.71
Solubility :	50.2 mg/ml ; 0.194 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	1.18
Solubility :	3900.0 mg/ml ; 15.0 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	4.26

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P240-P210-P241-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313	UN#:	1325
Hazard Statements:	H315-H319-H228	Packing Group:	Ⅱ
GHS Pictogram:

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