N-Octyl-1-octanamine

Introduction

CAS No. :	1120-48-5	MDL No. :	MFCD00009557
Formula :	C16H35N	Boiling Point :	No data available
Linear Structure Formula :	HN((CH2)7CH3)2	InChI Key :	LAWOZCWGWDVVSG-UHFFFAOYSA-N
M.W :	241.46	Pubchem ID :	3094
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	14
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	81.83
TPSA :	12.03 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.54
Log Po/w (XLOGP3) :	6.63
Log Po/w (WLOGP) :	5.3
Log Po/w (MLOGP) :	4.45
Log Po/w (SILICOS-IT) :	5.48
Consensus Log Po/w :	5.28

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.59
Solubility :	0.00621 mg/ml ; 0.0000257 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.68
Solubility :	0.00005 mg/ml ; 0.000000207 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.38
Solubility :	0.000101 mg/ml ; 0.000000417 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	2.03

Signal Word:	Danger	Class:	8
Precautionary Statements:	P264-P270-P273-P280-P301+P312+P330-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P363-P391-P405-P501	UN#:	2735
Hazard Statements:	H302-H314-H410	Packing Group:	Ⅲ
GHS Pictogram:

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