1-((2R,3R,4S,5S)-3,4-Dihydroxy-5-(iodomethyl)tetrahydrofuran-2-yl)pyrimidine-2,4(1H,3H)-dione

Introduction

CAS No. :	14259-58-6	MDL No. :	MFCD23160104
Formula :	C9H11IN2O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NEMNIUYGXIQPPK-XVFCMESISA-N
M.W :	354.10	Pubchem ID :	188325
Synonyms :		Chemical Name :	1-((2R,3R,4S,5S)-3,4-Dihydroxy-5-(iodomethyl)tetrahydrofuran-2-yl)pyrimidine-2,4(1H,3H)-dione

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.56
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	66.07
TPSA :	104.55 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) :	-8.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.91
Log Po/w (XLOGP3) :	-0.74
Log Po/w (WLOGP) :	-1.73
Log Po/w (MLOGP) :	-1.26
Log Po/w (SILICOS-IT) :	0.06
Consensus Log Po/w :	-0.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.7
Solubility :	7.09 mg/ml ; 0.02 mol/l
Class :	Very soluble
Log S (Ali) :	-0.98
Solubility :	37.2 mg/ml ; 0.105 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.73
Solubility :	65.6 mg/ml ; 0.185 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.84

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

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