1,3-Dimethyltetrahydropyrimidin-2(1H)-one

Introduction

CAS No. :	7226-23-5	MDL No. :	MFCD00006550
Formula :	C6H12N2O	Boiling Point :	-
Linear Structure Formula :	OC(NCH3)2(CH2)3	InChI Key :	GUVUOGQBMYCBQP-UHFFFAOYSA-N
M.W :	128.17	Pubchem ID :	81646
Synonyms :		Chemical Name :	1,3-Dimethyltetrahydropyrimidin-2(1H)-one

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	43.05
TPSA :	23.55 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-7.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.69
Log Po/w (XLOGP3) :	-0.13
Log Po/w (WLOGP) :	-0.39
Log Po/w (MLOGP) :	0.41
Log Po/w (SILICOS-IT) :	0.05
Consensus Log Po/w :	0.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.55
Solubility :	35.9 mg/ml ; 0.28 mol/l
Class :	Very soluble
Log S (Ali) :	0.09
Solubility :	157.0 mg/ml ; 1.23 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.29
Solubility :	66.3 mg/ml ; 0.518 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.49

Signal Word:	Danger	Class:	N/A
Precautionary Statements:	P201-P202-P264-P270-P280-P301+P312+P330-P305+P351+P338+P310-P308+P313-P405-P501	UN#:	N/A
Hazard Statements:	H302-H318-H361	Packing Group:	N/A
GHS Pictogram:

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