306-67-2 N1,N1'-(Butane-1,4-diyl)bis(propane-1,3-diamine) tetrahydrochloride

Introduction

CAS No. :	306-67-2	MDL No. :	MFCD00012914
Formula :	C10H30Cl4N4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XLDKUDAXZWHPFH-UHFFFAOYSA-N
M.W :	348.18	Pubchem ID :	9384
Synonyms :	Spermine tetrahydrochloride	Chemical Name :	N1,N1'-(Butane-1,4-diyl)bis(propane-1,3-diamine) tetrahydrochloride

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	11
Num. H-bond acceptors :	4.0
Num. H-bond donors :	4.0
Molar Refractivity :	89.06
TPSA :	76.1 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.12
Log Po/w (WLOGP) :	2.85
Log Po/w (MLOGP) :	1.29
Log Po/w (SILICOS-IT) :	0.58
Consensus Log Po/w :	1.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.61
Solubility :	0.858 mg/ml ; 0.00246 mol/l
Class :	Soluble
Log S (Ali) :	-3.35
Solubility :	0.156 mg/ml ; 0.000447 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.32
Solubility :	0.167 mg/ml ; 0.00048 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.15

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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