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

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

CAS No. :1200-22-2MDL No. :MFCD01631142Formula :C8H14O2S2Boiling Point :-Linear Structure Formula :-InChI Key :-M.W :206

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CAS No. :1200-22-2 Brand :Qitai
Formula :C8H14O2S2 M.W :206.33

Introduction

CAS No. :1200-22-2 MDL No. :MFCD01631142
Formula : C8H14O2S2 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 206.33 Pubchem ID :-
Synonyms :
(R)-(+)-α-Lipoic acid;R-(+)-Thioctic acid;Thiogamma oral;Thiogamma Injekt;Thioctic Acid;Thioctacide T;Verla Lipon;Lipoate;(+)-alpha-Lipoic acid;(R)-5-(1,2-Dithiolan-3-yl)pentanoic acid;R-(+)-alpha-Lipoic acid;(R)-(+)-Lipoic Acid;(R)-α-Lipoic Acid;Alpha-Lipoic acid;α-Lipoic acid;(+)-α-Lipoic acid
Chemical Name :(R)-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:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

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