1-((2R,4S,5R)-5-(((tert-Butyldimethylsilyl)oxy)methyl)-4-hydroxytetrahydrofuran-2-yl)-5-iodopyrimidi

Introduction

CAS No. :	134218-81-8	MDL No. :	MFCD09264240
Formula :	C15H25IN2O5Si	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OOAVDWDELLQGHO-QJPTWQEYSA-N
M.W :	468.36	Pubchem ID :	10027620
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.73
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	102.46
TPSA :	93.55 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) :	-7.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.95
Log Po/w (XLOGP3) :	2.1
Log Po/w (WLOGP) :	1.49
Log Po/w (MLOGP) :	0.57
Log Po/w (SILICOS-IT) :	1.02
Consensus Log Po/w :	1.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.92
Solubility :	0.0561 mg/ml ; 0.00012 mol/l
Class :	Soluble
Log S (Ali) :	-3.69
Solubility :	0.0945 mg/ml ; 0.000202 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.27
Solubility :	0.254 mg/ml ; 0.000543 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.97

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

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