Methyl 5-chloro-2-oxo-2,3-dihydropyrimidine-4-carboxylate

Introduction

CAS No. :	70662-93-0	MDL No. :	MFCD24368250
Formula :	C6H5ClN2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ATBCOWHAVCMDEN-UHFFFAOYSA-N
M.W :	188.57	Pubchem ID :	12482334
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	40.34
TPSA :	72.31 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) :	-6.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.23
Log Po/w (XLOGP3) :	0.99
Log Po/w (WLOGP) :	0.62
Log Po/w (MLOGP) :	-0.01
Log Po/w (SILICOS-IT) :	0.93
Consensus Log Po/w :	0.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.87
Solubility :	2.54 mg/ml ; 0.0135 mol/l
Class :	Very soluble
Log S (Ali) :	-2.1
Solubility :	1.51 mg/ml ; 0.008 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.77
Solubility :	3.19 mg/ml ; 0.0169 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.01

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

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