6,8-Bis(benzylthio)octanoic acid

Introduction

CAS No. :	95809-78-2	MDL No. :	MFCD22420826
Formula :	C22H28O2S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZYRLHJIMTROTBO-UHFFFAOYSA-N
M.W :	388.59	Pubchem ID :	24770514
Synonyms :	CPI-613	Chemical Name :	6,8-Bis(benzylthio)octanoic acid

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.41
Num. rotatable bonds :	13
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	116.11
TPSA :	87.9 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.26
Log Po/w (XLOGP3) :	5.5
Log Po/w (WLOGP) :	5.95
Log Po/w (MLOGP) :	5.03
Log Po/w (SILICOS-IT) :	6.27
Consensus Log Po/w :	5.2

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-5.2
Solubility :	0.00246 mg/ml ; 0.00000634 mol/l
Class :	Moderately soluble
Log S (Ali) :	-7.1
Solubility :	0.0000306 mg/ml ; 0.0000000786 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.73
Solubility :	0.00000729 mg/ml ; 0.0000000187 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.59

Signal Word:	Danger	Class:	9
Precautionary Statements:	P264-P270-P273-P280-P301+P312+P330-P302+P352+P312-P305+P351+P338+P310-P332+P313-P391-P501	UN#:	3077
Hazard Statements:	H302+H312-H315-H318-H411	Packing Group:	Ⅲ
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine