2-Methyl-3-furanthiol

Introduction

CAS No. :	28588-74-1	MDL No. :	MFCD00010280
Formula :	C5H6OS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RUYNUXHHUVUINQ-UHFFFAOYSA-N
M.W :	114.17	Pubchem ID :	34286
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.2
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	30.93
TPSA :	51.94 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) :	-5.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.81
Log Po/w (XLOGP3) :	1.54
Log Po/w (WLOGP) :	1.88
Log Po/w (MLOGP) :	0.73
Log Po/w (SILICOS-IT) :	2.07
Consensus Log Po/w :	1.6

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 :	1.03 mg/ml ; 0.00898 mol/l
Class :	Soluble
Log S (Ali) :	-2.24
Solubility :	0.657 mg/ml ; 0.00575 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.05
Solubility :	1.02 mg/ml ; 0.00889 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.96

Signal Word:	Danger	Class:	3,6.1
Precautionary Statements:	P301+P310	UN#:	1228
Hazard Statements:	H225-H301	Packing Group:	Ⅲ
GHS Pictogram:

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