1,4,7,10,13-Pentaazacyclopentadecane

Introduction

CAS No. :	295-64-7	MDL No. :	MFCD00195482
Formula :	C10H25N5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KDCBVVQAMMXRFB-UHFFFAOYSA-N
M.W :	215.34	Pubchem ID :	120196
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	5.0
Num. H-bond donors :	5.0
Molar Refractivity :	81.65
TPSA :	60.15 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 :	No
Log Kp (skin permeation) :	-9.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.88
Log Po/w (XLOGP3) :	-2.79
Log Po/w (WLOGP) :	-3.96
Log Po/w (MLOGP) :	-1.04
Log Po/w (SILICOS-IT) :	0.0
Consensus Log Po/w :	-1.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.58
Solubility :	824.0 mg/ml ; 3.82 mol/l
Class :	Highly soluble
Log S (Ali) :	2.08
Solubility :	25900.0 mg/ml ; 120.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-2.93
Solubility :	0.254 mg/ml ; 0.00118 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.29

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H319	Packing Group:	N/A
GHS Pictogram:

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