611-53-0 4-Amino-1-((2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-5-iodopyrimidin-2(1H

Introduction

CAS No. :	611-53-0	MDL No. :	MFCD00038063
Formula :	C9H12IN3O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WEVJJMPVVFNAHZ-RRKCRQDMSA-N
M.W :	353.11	Pubchem ID :	65050
Synonyms :	5-Iodo-2'-deoxycytidine	Chemical Name :	4-Amino-1-((2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-5-iodopyrimidin-2(1H)-one

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 :	67.4
TPSA :	110.6 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) :	-8.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.36
Log Po/w (XLOGP3) :	-0.73
Log Po/w (WLOGP) :	-1.25
Log Po/w (MLOGP) :	-0.64
Log Po/w (SILICOS-IT) :	-0.39
Consensus Log Po/w :	-0.33

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 :	7.07 mg/ml ; 0.02 mol/l
Class :	Very soluble
Log S (Ali) :	-1.12
Solubility :	27.0 mg/ml ; 0.0765 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.7
Solubility :	70.9 mg/ml ; 0.201 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.76

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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