55764-25-5 S-(2-Methylfuran-3-yl) ethanethioate

Introduction

CAS No. :	55764-25-5	MDL No. :	MFCD01632595
Formula :	C7H8O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PQFIBPDAGFGLBY-UHFFFAOYSA-N
M.W :	156.20	Pubchem ID :	108765
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.29
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	40.4
TPSA :	55.51 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) :	-6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.09
Log Po/w (XLOGP3) :	1.68
Log Po/w (WLOGP) :	2.23
Log Po/w (MLOGP) :	0.44
Log Po/w (SILICOS-IT) :	2.11
Consensus Log Po/w :	1.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.1
Solubility :	1.23 mg/ml ; 0.00786 mol/l
Class :	Soluble
Log S (Ali) :	-2.46
Solubility :	0.541 mg/ml ; 0.00347 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.43
Solubility :	0.58 mg/ml ; 0.00372 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.71

Signal Word:	Danger	Class:	3,8
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	2924
Hazard Statements:	H225-H302-H315-H318-H335	Packing Group:	Ⅲ
GHS Pictogram:

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