2-Methyl-3-(propyldisulfanyl)furan

Introduction

CAS No. :	61197-09-9	MDL No. :	MFCD01729816
Formula :	C8H12OS2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YFPPCUTVJGGSQC-UHFFFAOYSA-N
M.W :	188.31	Pubchem ID :	43579
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.5
Num. rotatable bonds :	4
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.6
TPSA :	63.74 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.83
Log Po/w (XLOGP3) :	2.83
Log Po/w (WLOGP) :	3.74
Log Po/w (MLOGP) :	1.79
Log Po/w (SILICOS-IT) :	3.0
Consensus Log Po/w :	2.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.86
Solubility :	0.258 mg/ml ; 0.00137 mol/l
Class :	Soluble
Log S (Ali) :	-3.83
Solubility :	0.0281 mg/ml ; 0.000149 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.42
Solubility :	0.0719 mg/ml ; 0.000382 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.15

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

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