Tetrahydro-2(1H)-pyrimidinone

Introduction

CAS No. :	1852-17-1	MDL No. :	MFCD00014593
Formula :	C4H8N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NQPJDJVGBDHCAD-UHFFFAOYSA-N
M.W :	100.12	Pubchem ID :	74615
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	33.25
TPSA :	41.13 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) :	-7.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.88
Log Po/w (XLOGP3) :	-1.28
Log Po/w (WLOGP) :	-1.07
Log Po/w (MLOGP) :	-0.38
Log Po/w (SILICOS-IT) :	0.52
Consensus Log Po/w :	-0.27

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.35
Solubility :	222.0 mg/ml ; 2.22 mol/l
Class :	Highly soluble
Log S (Ali) :	0.91
Solubility :	820.0 mg/ml ; 8.19 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.9
Solubility :	12.5 mg/ml ; 0.125 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.19

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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