2-((Ethoxythioxomethyl)thio)-2-methylpropanoic acid

Introduction

CAS No. :	133944-74-8	MDL No. :	MFCD19689494
Formula :	C7H12O3S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FBDXTAKUEUFSGH-UHFFFAOYSA-N
M.W :	208.30	Pubchem ID :	53249283
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.71
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	54.04
TPSA :	103.92 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.72
Log Po/w (XLOGP3) :	2.21
Log Po/w (WLOGP) :	1.9
Log Po/w (MLOGP) :	0.64
Log Po/w (SILICOS-IT) :	1.94
Consensus Log Po/w :	1.68

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.19
Solubility :	1.33 mg/ml ; 0.0064 mol/l
Class :	Soluble
Log S (Ali) :	-4.03
Solubility :	0.0196 mg/ml ; 0.000094 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-0.88
Solubility :	27.5 mg/ml ; 0.132 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.11

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362+P364-P403+P233-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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