Methyl 2-(methylthio)pyrimidine-5-carboxylate

Introduction

CAS No. :	38275-41-1	MDL No. :	MFCD00194932
Formula :	C7H8N2O2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PSYRMEZGAWNWHV-UHFFFAOYSA-N
M.W :	184.22	Pubchem ID :	11194721
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.29
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.03
TPSA :	77.38 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) :	-6.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.03
Log Po/w (XLOGP3) :	0.9
Log Po/w (WLOGP) :	0.99
Log Po/w (MLOGP) :	0.15
Log Po/w (SILICOS-IT) :	1.26
Consensus Log Po/w :	1.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.72
Solubility :	3.5 mg/ml ; 0.019 mol/l
Class :	Very soluble
Log S (Ali) :	-2.11
Solubility :	1.43 mg/ml ; 0.00776 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.23
Solubility :	1.09 mg/ml ; 0.00593 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.46

Signal Word:	Danger	Class:	9
Precautionary Statements:	P301+P312+P330-P302+P352-P305+P351+P338	UN#:	3335
Hazard Statements:	H302-H315-H319-H334-H335	Packing Group:	Ⅲ
GHS Pictogram:

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