N1-Dodecylpropane-1,3-diamine

Introduction

CAS No. :	5538-95-4	MDL No. :	MFCD00014828
Formula :	C15H34N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XMMDVXFQGOEOKH-UHFFFAOYSA-N
M.W :	242.44	Pubchem ID :	79670
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	14
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	79.73
TPSA :	38.05 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.2
Log Po/w (XLOGP3) :	4.8
Log Po/w (WLOGP) :	3.85
Log Po/w (MLOGP) :	3.28
Log Po/w (SILICOS-IT) :	4.25
Consensus Log Po/w :	4.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.44
Solubility :	0.0874 mg/ml ; 0.00036 mol/l
Class :	Soluble
Log S (Ali) :	-5.33
Solubility :	0.00113 mg/ml ; 0.00000466 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.63
Solubility :	0.000564 mg/ml ; 0.00000233 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	2.23

Signal Word:	Danger	Class:	9
Precautionary Statements:	P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P330-P362+P364-P403+P233-P501	UN#:	3077
Hazard Statements:	H302-H315-H318-H335-H410	Packing Group:	Ⅲ
GHS Pictogram:

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