1,4,7-Tritosyl-1,4,7-triazonane

Introduction

CAS No. :	52667-89-7	MDL No. :	MFCD00184056
Formula :	C27H33N3O6S3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BLZOXONTWBENEK-UHFFFAOYSA-N
M.W :	591.76	Pubchem ID :	564157
Synonyms :

Physicochemical Properties

Num. heavy atoms :	39
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.33
Num. rotatable bonds :	6
Num. H-bond acceptors :	9.0
Num. H-bond donors :	0.0
Molar Refractivity :	162.02
TPSA :	137.28 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.38
Log Po/w (XLOGP3) :	3.63
Log Po/w (WLOGP) :	5.1
Log Po/w (MLOGP) :	1.79
Log Po/w (SILICOS-IT) :	1.28
Consensus Log Po/w :	3.04

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.74
Solubility :	0.00107 mg/ml ; 0.00000181 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.2
Solubility :	0.000373 mg/ml ; 0.00000063 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.75
Solubility :	0.0000104 mg/ml ; 0.0000000176 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.42

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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