1-Methyl-2-(methylthio)imidazole

Introduction

CAS No. :	14486-52-3	MDL No. :	MFCD25959069
Formula :	C5H8N2S	Boiling Point :	-
Linear Structure Formula :	C3N2H2(CH3)SCH3	InChI Key :	LKIVEIAXFZBGMO-UHFFFAOYSA-N
M.W :	128.20	Pubchem ID :	581856
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.4
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	35.21
TPSA :	43.12 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) :	-6.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.82
Log Po/w (XLOGP3) :	0.86
Log Po/w (WLOGP) :	1.14
Log Po/w (MLOGP) :	0.21
Log Po/w (SILICOS-IT) :	0.9
Consensus Log Po/w :	0.99

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.57
Solubility :	3.43 mg/ml ; 0.0267 mol/l
Class :	Very soluble
Log S (Ali) :	-1.35
Solubility :	5.74 mg/ml ; 0.0448 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.25
Solubility :	7.13 mg/ml ; 0.0556 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.31

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

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