5-(1,2-Dithiolan-3-yl)pentanoic acid

Introduction

CAS No. :	1077-28-7	MDL No. :	MFCD00005474
Formula :	C8H14O2S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	206.33	Pubchem ID :	-
Synonyms :	Thioctic acid;DL-α-Lipoic acid;(±)-α-Lipoic acid	Chemical Name :	5-(1,2-Dithiolan-3-yl)pentanoic acid

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	55.41
TPSA :	87.9 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) :	-6.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.81
Log Po/w (XLOGP3) :	1.68
Log Po/w (WLOGP) :	2.79
Log Po/w (MLOGP) :	1.57
Log Po/w (SILICOS-IT) :	2.34
Consensus Log Po/w :	2.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.85
Solubility :	2.93 mg/ml ; 0.0142 mol/l
Class :	Very soluble
Log S (Ali) :	-3.14
Solubility :	0.149 mg/ml ; 0.000724 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.7
Solubility :	4.12 mg/ml ; 0.02 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.87

Signal Word:	Danger	Class:	9
Precautionary Statements:	P273-P280-P305+P351+P338-P501	UN#:	3077
Hazard Statements:	H302-H318-H410	Packing Group:	Ⅲ
GHS Pictogram:

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