N1,N1'-(Butane-1,4-diyl)bis(propane-1,3-diamine)

Introduction

CAS No. :	71-44-3	MDL No. :	MFCD00008215
Formula :	C10H26N4	Boiling Point :	-
Linear Structure Formula :	H2NCH2CH2CH2NHCH2CH2CH2CH2NHCH2CH2CH2NH2	InChI Key :	PFNFFQXMRSDOHW-UHFFFAOYSA-N
M.W :	202.34	Pubchem ID :	1103
Synonyms :	NSC 268508;Neuridine;1,5,10,14-Tetraazatetradecane;Musculamine;Gerontine	Chemical Name :	N1,N1'-(Butane-1,4-diyl)bis(propane-1,3-diamine)

Physicochemical Properties

Num. heavy atoms :	14
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 :	61.2
TPSA :	76.1 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 :	No
Log Kp (skin permeation) :	-8.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.33
Log Po/w (XLOGP3) :	-1.09
Log Po/w (WLOGP) :	-0.36
Log Po/w (MLOGP) :	0.18
Log Po/w (SILICOS-IT) :	0.58
Consensus Log Po/w :	0.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.32
Solubility :	421.0 mg/ml ; 2.08 mol/l
Class :	Highly soluble
Log S (Ali) :	-0.02
Solubility :	194.0 mg/ml ; 0.959 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.32
Solubility :	0.0971 mg/ml ; 0.00048 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.8

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3259
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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