Ethyl 4-(methylamino)-2-(methylsulfanyl)-5-pyrimidinecarboxylate

Introduction

CAS No. :	76360-82-2	MDL No. :	MFCD00476788
Formula :	C9H13N3O2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VDDZMXQAZJMGPK-UHFFFAOYSA-N
M.W :	227.28	Pubchem ID :	295697
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.44
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	59.15
TPSA :	89.41 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.56
Log Po/w (XLOGP3) :	2.14
Log Po/w (WLOGP) :	1.23
Log Po/w (MLOGP) :	0.65
Log Po/w (SILICOS-IT) :	1.32
Consensus Log Po/w :	1.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.56
Solubility :	0.621 mg/ml ; 0.00273 mol/l
Class :	Soluble
Log S (Ali) :	-3.65
Solubility :	0.0509 mg/ml ; 0.000224 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.08
Solubility :	0.19 mg/ml ; 0.000836 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.18

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

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