4-Methyl-2(methylsulfanyl)pyrimidine

Introduction

CAS No. :	14001-63-9	MDL No. :	MFCD00023242
Formula :	C6H8N2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UCERVHYBSTYCQS-UHFFFAOYSA-N
M.W :	140.21	Pubchem ID :	821261
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	38.72
TPSA :	51.08 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) :	-6.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.91
Log Po/w (XLOGP3) :	1.45
Log Po/w (WLOGP) :	1.51
Log Po/w (MLOGP) :	0.54
Log Po/w (SILICOS-IT) :	1.88
Consensus Log Po/w :	1.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.05
Solubility :	1.25 mg/ml ; 0.00891 mol/l
Class :	Soluble
Log S (Ali) :	-2.13
Solubility :	1.04 mg/ml ; 0.00744 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.51
Solubility :	0.433 mg/ml ; 0.00309 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.35

Signal Word:	Danger	Class:	9
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312+P330-P302+P352-P304+P340+P312-P305+P351+P338+P310-P332+P313-P403+P233-P405-P501	UN#:	3334
Hazard Statements:	H302-H315-H318-H335	Packing Group:	Ⅲ
GHS Pictogram:

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