2-Amino-5-iodopyrimidin-4(1H)-one

Introduction

CAS No. :	3993-79-1	MDL No. :	MFCD30553794
Formula :	C4H4IN3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	COBXLVJRFXFFSL-UHFFFAOYSA-N
M.W :	237.00	Pubchem ID :	512017
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	41.98
TPSA :	71.77 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) :	-8.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.33
Log Po/w (XLOGP3) :	-0.64
Log Po/w (WLOGP) :	-0.04
Log Po/w (MLOGP) :	0.2
Log Po/w (SILICOS-IT) :	1.47
Consensus Log Po/w :	0.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.4
Solubility :	9.45 mg/ml ; 0.0399 mol/l
Class :	Very soluble
Log S (Ali) :	-0.39
Solubility :	95.6 mg/ml ; 0.403 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.16
Solubility :	1.65 mg/ml ; 0.00695 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.09

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

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