(2R,2'R,3R,3'R,4S,4'S,5R,5'R,6S,6'S)-6,6'-Thiobis(4-(4-(3-fluorophenyl)-1H-1,2,3-triazol-1-yl)-2-(hy

Introduction

CAS No. :	1450824-22-2	MDL No. :	MFCD29919388
Formula :	C28H30F2N6O8S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YGIDGBAHDZEYMT-MQFIMZJJSA-N
M.W :	648.64	Pubchem ID :	73774610
Synonyms :	Olitigaltin;GB0-139	Chemical Name :	(2R,2'R,3R,3'R,4S,4'S,5R,5'R,6S,6'S)-6,6'-Thiobis(4-(4-(3-fluorophenyl)-1H-1,2,3-triazol-1-yl)-2-(hydroxymethyl)tetrahydro-2H-pyran-3,5-diol)

Physicochemical Properties

Num. heavy atoms :	45
Num. arom. heavy atoms :	22
Fraction Csp3 :	0.43
Num. rotatable bonds :	8
Num. H-bond acceptors :	14.0
Num. H-bond donors :	6.0
Molar Refractivity :	151.82
TPSA :	226.56 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-10.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.87
Log Po/w (XLOGP3) :	0.24
Log Po/w (WLOGP) :	0.72
Log Po/w (MLOGP) :	-0.77
Log Po/w (SILICOS-IT) :	-1.22
Consensus Log Po/w :	0.37

Druglikeness

Lipinski :	3.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	4.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-3.85
Solubility :	0.0924 mg/ml ; 0.000142 mol/l
Class :	Soluble
Log S (Ali) :	-4.56
Solubility :	0.0179 mg/ml ; 0.0000277 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.84
Solubility :	0.935 mg/ml ; 0.00144 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	6.54

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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