1,12-Diaminododecane

Introduction

CAS No. :	2783-17-7	MDL No. :	MFCD00008155
Formula :	C12H28N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QFTYSVGGYOXFRQ-UHFFFAOYSA-N
M.W :	200.36	Pubchem ID :	17727
Synonyms :		Chemical Name :	1,12-Diaminododecane

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	11
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	65.21
TPSA :	52.04 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) :	-8.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.03
Log Po/w (XLOGP3) :	-0.8
Log Po/w (WLOGP) :	2.8
Log Po/w (MLOGP) :	2.49
Log Po/w (SILICOS-IT) :	2.87
Consensus Log Po/w :	2.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.15
Solubility :	282.0 mg/ml ; 1.41 mol/l
Class :	Highly soluble
Log S (Ali) :	0.19
Solubility :	308.0 mg/ml ; 1.54 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-4.02
Solubility :	0.019 mg/ml ; 0.0000946 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.71

Signal Word:	Danger	Class:	8
Precautionary Statements:	P264-P270-P271-P272-P280-P303+P361+P353-P304+P340-P330-P305+P351+P338-P310-P331-P363-P403+P233-P501	UN#:	3259
Hazard Statements:	H302-H314-H317	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