Ethyl 6-methyl-2-oxo-4-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate

Introduction

CAS No. :	5395-36-8	MDL No. :	MFCD00023116
Formula :	C14H16N2O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	URMNHHAUVFEMIG-UHFFFAOYSA-N
M.W :	260.29	Pubchem ID :	220272
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.29
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	77.78
TPSA :	67.43 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) :	-6.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.34
Log Po/w (XLOGP3) :	1.38
Log Po/w (WLOGP) :	0.79
Log Po/w (MLOGP) :	1.49
Log Po/w (SILICOS-IT) :	1.73
Consensus Log Po/w :	1.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.29
Solubility :	1.33 mg/ml ; 0.00509 mol/l
Class :	Soluble
Log S (Ali) :	-2.4
Solubility :	1.04 mg/ml ; 0.00399 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.11
Solubility :	0.0202 mg/ml ; 0.0000776 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.6

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338	UN#:
Hazard Statements:	H302-H319	Packing Group:
GHS Pictogram:

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