N-(3-((4-Aminobutyl)amino)propyl)acetamide dihydrochloride

Introduction

CAS No. :	34450-16-3	MDL No. :	MFCD00058261
Formula :	C9H23Cl2N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IVLOLMVLUOGVCZ-UHFFFAOYSA-N
M.W :	260.20	Pubchem ID :	214848
Synonyms :	N1-Acetylspermidine (hydrochloride);N1-AcSPD	Chemical Name :	N-(3-((4-Aminobutyl)amino)propyl)acetamide dihydrochloride

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.89
Num. rotatable bonds :	9
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	67.82
TPSA :	67.15 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.84
Log Po/w (WLOGP) :	1.45
Log Po/w (MLOGP) :	0.73
Log Po/w (SILICOS-IT) :	0.56
Consensus Log Po/w :	0.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.39
Solubility :	10.6 mg/ml ; 0.0409 mol/l
Class :	Very soluble
Log S (Ali) :	-1.83
Solubility :	3.82 mg/ml ; 0.0147 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.8
Solubility :	0.416 mg/ml ; 0.0016 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.77

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

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