4-Hexylpyridine

Introduction

CAS No. :	27876-24-0	MDL No. :	MFCD00068555
Formula :	C11H17N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YWSGFNIDQLIDGL-UHFFFAOYSA-N
M.W :	163.26	Pubchem ID :	119735
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.55
Num. rotatable bonds :	5
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	53.24
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) :	-4.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.64
Log Po/w (XLOGP3) :	4.35
Log Po/w (WLOGP) :	3.2
Log Po/w (MLOGP) :	2.39
Log Po/w (SILICOS-IT) :	3.49
Consensus Log Po/w :	3.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.63
Solubility :	0.038 mg/ml ; 0.000233 mol/l
Class :	Soluble
Log S (Ali) :	-4.34
Solubility :	0.00753 mg/ml ; 0.0000461 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.43
Solubility :	0.00612 mg/ml ; 0.0000375 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.5

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

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