N,N'''-1,6-Hexanediylbis(N'-cyanoguanidine)

Introduction

CAS No. :	15894-70-9	MDL No. :	MFCD00128128
Formula :	C10H18N8	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YXZZOMVBHPCKMM-UHFFFAOYSA-N
M.W :	250.30	Pubchem ID :	85172
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	11
Num. H-bond acceptors :	4.0
Num. H-bond donors :	6.0
Molar Refractivity :	68.07
TPSA :	143.4 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.01
Log Po/w (XLOGP3) :	0.22
Log Po/w (WLOGP) :	-0.26
Log Po/w (MLOGP) :	-1.05
Log Po/w (SILICOS-IT) :	-0.61
Consensus Log Po/w :	0.06

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	2.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.8
Solubility :	39.3 mg/ml ; 0.157 mol/l
Class :	Very soluble
Log S (Ali) :	-2.79
Solubility :	0.405 mg/ml ; 0.00162 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.88
Solubility :	0.33 mg/ml ; 0.00132 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	4.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.63

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:
GHS Pictogram:

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