N1-(3-(Dimethylamino)propyl)-N3,N3-dimethylpropane-1,3-diamine

Introduction

CAS No. :	6711-48-4	MDL No. :	MFCD00014880
Formula :	C10H25N3	Boiling Point :	-
Linear Structure Formula :	HN(CH2CH2CH2N(CH3)2)2	InChI Key :	BXYVQNNEFZOBOZ-UHFFFAOYSA-N
M.W :	187.33	Pubchem ID :	81207
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	8
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	58.78
TPSA :	18.51 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) :	-7.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.95
Log Po/w (XLOGP3) :	0.59
Log Po/w (WLOGP) :	0.48
Log Po/w (MLOGP) :	1.03
Log Po/w (SILICOS-IT) :	0.54
Consensus Log Po/w :	1.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.85
Solubility :	26.8 mg/ml ; 0.143 mol/l
Class :	Very soluble
Log S (Ali) :	-0.55
Solubility :	52.5 mg/ml ; 0.28 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.58
Solubility :	0.488 mg/ml ; 0.00261 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.58

Signal Word:	Danger	Class:	8,6.1
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	2922
Hazard Statements:	H302-H311-H314	Packing Group:	Ⅲ
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine