2-Methyl-3-(methylthio)furan

Introduction

CAS No. :	63012-97-5	MDL No. :	MFCD03701635
Formula :	C6H8OS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OQVAOEIMSKZGAL-UHFFFAOYSA-N
M.W :	128.19	Pubchem ID :	526618
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.33
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	35.4
TPSA :	38.44 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.06
Log Po/w (XLOGP3) :	1.9
Log Po/w (WLOGP) :	2.31
Log Po/w (MLOGP) :	1.11
Log Po/w (SILICOS-IT) :	2.27
Consensus Log Po/w :	1.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.23
Solubility :	0.758 mg/ml ; 0.00591 mol/l
Class :	Soluble
Log S (Ali) :	-2.33
Solubility :	0.6 mg/ml ; 0.00468 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.46
Solubility :	0.449 mg/ml ; 0.0035 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.28

Signal Word:	Danger	Class:	3
Precautionary Statements:	P501-P240-P210-P233-P243-P241-P242-P280-P370+P378-P303+P361+P353-P403+P235	UN#:	1993
Hazard Statements:	H225	Packing Group:	Ⅲ
GHS Pictogram:

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