1,3-Dimethylpyrimidine-2,4(1H,3H)-dione

Introduction

CAS No. :	874-14-6	MDL No. :	MFCD00038065
Formula :	C6H8N2O2	Boiling Point :	-
Linear Structure Formula :	C4H2O2N2(CH3)2	InChI Key :	JSDBKAHWADVXFU-UHFFFAOYSA-N
M.W :	140.14	Pubchem ID :	70122
Synonyms :		Chemical Name :	1,3-Dimethylpyrimidine-2,4(1H,3H)-dione

Physicochemical Properties

Num. heavy atoms :	10
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 :	37.49
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) :	-7.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.54
Log Po/w (XLOGP3) :	-0.54
Log Po/w (WLOGP) :	-0.92
Log Po/w (MLOGP) :	-0.01
Log Po/w (SILICOS-IT) :	-0.03
Consensus Log Po/w :	0.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.81
Solubility :	21.6 mg/ml ; 0.154 mol/l
Class :	Very soluble
Log S (Ali) :	0.09
Solubility :	170.0 mg/ml ; 1.22 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.56
Solubility :	38.3 mg/ml ; 0.274 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.59

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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