14080-19-4 2-(Methylsulfinyl)pyrimidine

Introduction

CAS No. :	14080-19-4	MDL No. :	MFCD11046328
Formula :	C5H6N2OS	Boiling Point :	-
Linear Structure Formula :	C4H3N2S(O)CH3	InChI Key :	LWMNQZSYAOWVPE-UHFFFAOYSA-N
M.W :	142.18	Pubchem ID :	11400832
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	34.44
TPSA :	62.06 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.16
Log Po/w (XLOGP3) :	-0.34
Log Po/w (WLOGP) :	1.08
Log Po/w (MLOGP) :	-0.81
Log Po/w (SILICOS-IT) :	0.16
Consensus Log Po/w :	0.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.93
Solubility :	16.5 mg/ml ; 0.116 mol/l
Class :	Very soluble
Log S (Ali) :	-0.5
Solubility :	44.8 mg/ml ; 0.315 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.03
Solubility :	1.32 mg/ml ; 0.00929 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.93

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H320-H335	Packing Group:	N/A
GHS Pictogram:

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