5-Iodo-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one

Introduction

CAS No. :	135352-71-5	MDL No. :	MFCD09746273
Formula :	C6H4IN3O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QHYIUMOXLCMESH-UHFFFAOYSA-N
M.W :	261.02	Pubchem ID :	135442246
Synonyms :		Chemical Name :	5-Iodo-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	49.43
TPSA :	61.54 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.85
Log Po/w (XLOGP3) :	0.48
Log Po/w (WLOGP) :	0.86
Log Po/w (MLOGP) :	0.99
Log Po/w (SILICOS-IT) :	2.68
Consensus Log Po/w :	1.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.37
Solubility :	1.12 mg/ml ; 0.0043 mol/l
Class :	Soluble
Log S (Ali) :	-1.34
Solubility :	11.9 mg/ml ; 0.0455 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.4
Solubility :	0.104 mg/ml ; 0.000399 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.97

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

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