Ethyl 4-(4-chlorophenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

Introduction

CAS No. :	5948-71-0	MDL No. :	MFCD00183936
Formula :	C14H15ClN2O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JYWSCUFVWRZFDR-UHFFFAOYSA-N
M.W :	294.73	Pubchem ID :	602918
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
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 :	82.79
TPSA :	67.43 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.61
Log Po/w (XLOGP3) :	2.01
Log Po/w (WLOGP) :	1.45
Log Po/w (MLOGP) :	2.01
Log Po/w (SILICOS-IT) :	2.37
Consensus Log Po/w :	2.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.89
Solubility :	0.378 mg/ml ; 0.00128 mol/l
Class :	Soluble
Log S (Ali) :	-3.05
Solubility :	0.261 mg/ml ; 0.000885 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.71
Solubility :	0.00569 mg/ml ; 0.0000193 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.58

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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