Ethyl 2-(methylsulfonyl)pyrimidine-5-carboxylate

Introduction

CAS No. :	148550-51-0	MDL No. :	MFCD07366751
Formula :	C8H10N2O4S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SHVJIPVRIOSGCA-UHFFFAOYSA-N
M.W :	230.24	Pubchem ID :	254889
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.38
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	51.21
TPSA :	94.6 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) :	-7.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.53
Log Po/w (XLOGP3) :	-0.01
Log Po/w (WLOGP) :	1.14
Log Po/w (MLOGP) :	-0.51
Log Po/w (SILICOS-IT) :	0.39
Consensus Log Po/w :	0.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.29
Solubility :	11.7 mg/ml ; 0.0509 mol/l
Class :	Very soluble
Log S (Ali) :	-1.53
Solubility :	6.84 mg/ml ; 0.0297 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.45
Solubility :	0.809 mg/ml ; 0.00352 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.79

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

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