3-Octylpyridine

Introduction

CAS No. :	58069-37-7	MDL No. :	MFCD23703133
Formula :	C13H21N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VRSLSMSXIFJONL-UHFFFAOYSA-N
M.W :	191.31	Pubchem ID :	529407
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.62
Num. rotatable bonds :	7
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	62.85
TPSA :	12.89 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.04
Log Po/w (XLOGP3) :	4.62
Log Po/w (WLOGP) :	3.98
Log Po/w (MLOGP) :	2.94
Log Po/w (SILICOS-IT) :	4.24
Consensus Log Po/w :	3.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.79
Solubility :	0.0309 mg/ml ; 0.000161 mol/l
Class :	Soluble
Log S (Ali) :	-4.62
Solubility :	0.00463 mg/ml ; 0.0000242 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.25
Solubility :	0.00108 mg/ml ; 0.00000565 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.01

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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