Tetradecyl pyridine-3-carboxylate

Introduction

CAS No. :	273203-62-6	MDL No. :	MFCD16620608
Formula :	C20H33NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	TVGLGJWCZSCAEM-UHFFFAOYSA-N
M.W :	319.48	Pubchem ID :	531641
Synonyms :	Tetradecyl nicotinate	Chemical Name :	Tetradecyl pyridine-3-carboxylate

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.7
Num. rotatable bonds :	15
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	98.01
TPSA :	39.19 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 :	Yes
Log Kp (skin permeation) :	-2.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.61
Log Po/w (XLOGP3) :	7.84
Log Po/w (WLOGP) :	5.94
Log Po/w (MLOGP) :	3.84
Log Po/w (SILICOS-IT) :	6.21
Consensus Log Po/w :	5.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.96
Solubility :	0.000348 mg/ml ; 0.00000109 mol/l
Class :	Moderately soluble
Log S (Ali) :	-8.51
Solubility :	0.000000988 mg/ml ; 0.0000000031 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.34
Solubility :	0.0000145 mg/ml ; 0.0000000455 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.78

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

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