5-Iodo-1,3-dimethylpyrimidine-2,4(1H,3H)-dione

Introduction

CAS No. :	40738-83-8	MDL No. :	MFCD00192228
Formula :	C6H7IN2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XUUVRIXNFFFPCM-UHFFFAOYSA-N
M.W :	266.04	Pubchem ID :	622250
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.2
TPSA :	44.0 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) :	-7.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.82
Log Po/w (XLOGP3) :	0.05
Log Po/w (WLOGP) :	-0.31
Log Po/w (MLOGP) :	0.54
Log Po/w (SILICOS-IT) :	0.95
Consensus Log Po/w :	0.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.92
Solubility :	3.17 mg/ml ; 0.0119 mol/l
Class :	Very soluble
Log S (Ali) :	-0.53
Solubility :	79.0 mg/ml ; 0.297 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.54
Solubility :	7.62 mg/ml ; 0.0286 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.14

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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