4-(Octylamino)pyridine

Introduction

CAS No. :	64690-19-3	MDL No. :	MFCD09743883
Formula :	C13H22N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RHDWCSIBVZKRRU-UHFFFAOYSA-N
M.W :	206.33	Pubchem ID :	3017535
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.62
Num. rotatable bonds :	8
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	67.19
TPSA :	24.92 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.94
Log Po/w (XLOGP3) :	4.25
Log Po/w (WLOGP) :	3.66
Log Po/w (MLOGP) :	2.28
Log Po/w (SILICOS-IT) :	3.47
Consensus Log Po/w :	3.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.56
Solubility :	0.0562 mg/ml ; 0.000272 mol/l
Class :	Soluble
Log S (Ali) :	-4.48
Solubility :	0.00676 mg/ml ; 0.0000328 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.3
Solubility :	0.00103 mg/ml ; 0.00000498 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	1.67

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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