Ethyl 2-cyclopropyl-6-oxo-1,6-dihydropyrimidine-5-carboxylate

Introduction

CAS No. :	1044770-39-9	MDL No. :	MFCD16162414
Formula :	C10H12N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DZSPYMMOWYDUES-UHFFFAOYSA-N
M.W :	208.21	Pubchem ID :	24903910
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	53.41
TPSA :	72.05 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) :	-7.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.9
Log Po/w (XLOGP3) :	0.16
Log Po/w (WLOGP) :	0.76
Log Po/w (MLOGP) :	0.73
Log Po/w (SILICOS-IT) :	2.18
Consensus Log Po/w :	1.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.26
Solubility :	11.3 mg/ml ; 0.0545 mol/l
Class :	Very soluble
Log S (Ali) :	-1.23
Solubility :	12.3 mg/ml ; 0.0588 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.65
Solubility :	0.469 mg/ml ; 0.00225 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.23

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

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