6-Iodouracil

Introduction

CAS No. :	4269-94-7	MDL No. :	MFCD01346695
Formula :	C4H3IN2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KSLZHGYKGYWHOO-UHFFFAOYSA-N
M.W :	237.98	Pubchem ID :	96083
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 :	40.4
TPSA :	65.72 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) :	-8.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.75
Log Po/w (XLOGP3) :	-0.48
Log Po/w (WLOGP) :	-0.33
Log Po/w (MLOGP) :	-0.15
Log Po/w (SILICOS-IT) :	2.33
Consensus Log Po/w :	0.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.51
Solubility :	7.42 mg/ml ; 0.0312 mol/l
Class :	Very soluble
Log S (Ali) :	-0.43
Solubility :	87.8 mg/ml ; 0.369 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.42
Solubility :	0.896 mg/ml ; 0.00377 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.24

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

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