2-Hydroxy-N1,N1,N1,N3,N3,N3-hexamethylpropane-1,3-diaminium iodide

Introduction

CAS No. :	123-47-7	MDL No. :	MFCD00216546
Formula :	C9H24I2N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UOZDOLIXBYLRAC-UHFFFAOYSA-L
M.W :	430.11	Pubchem ID :	67158
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	79.33
TPSA :	20.23 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) :	-7.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-8.05
Log Po/w (XLOGP3) :	1.44
Log Po/w (WLOGP) :	-6.23
Log Po/w (MLOGP) :	-5.49
Log Po/w (SILICOS-IT) :	-0.54
Consensus Log Po/w :	-3.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.15
Solubility :	0.305 mg/ml ; 0.000708 mol/l
Class :	Soluble
Log S (Ali) :	-1.47
Solubility :	14.6 mg/ml ; 0.0339 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.6
Solubility :	1.09 mg/ml ; 0.00254 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.74

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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