58966-93-1 1,4,7-Triazonane trihydrochloride

Introduction

CAS No. :	58966-93-1	MDL No. :	MFCD00074887
Formula :	C6H18Cl3N3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HNPMVNQYFPWBKI-UHFFFAOYSA-N
M.W :	238.59	Pubchem ID :	2724990
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	69.89
TPSA :	36.09 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 :	Yes
Log Kp (skin permeation) :	-7.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.47
Log Po/w (WLOGP) :	0.03
Log Po/w (MLOGP) :	0.34
Log Po/w (SILICOS-IT) :	0.62
Consensus Log Po/w :	0.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.62
Solubility :	5.79 mg/ml ; 0.0242 mol/l
Class :	Very soluble
Log S (Ali) :	-0.8
Solubility :	38.1 mg/ml ; 0.16 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.66
Solubility :	5.17 mg/ml ; 0.0217 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.03

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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