4-Decylpyridine

Introduction

CAS No. :	1815-99-2	MDL No. :	MFCD00068592
Formula :	C15H25N	Boiling Point :	-
Linear Structure Formula :	H(CH2)10C5H4N	InChI Key :	YHYRSCXMQFIFNC-UHFFFAOYSA-N
M.W :	219.37	Pubchem ID :	13563860
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.67
Num. rotatable bonds :	9
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	72.47
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) :	-2.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.55
Log Po/w (XLOGP3) :	6.62
Log Po/w (WLOGP) :	4.76
Log Po/w (MLOGP) :	3.46
Log Po/w (SILICOS-IT) :	5.03
Consensus Log Po/w :	4.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.05
Solubility :	0.00194 mg/ml ; 0.00000883 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.69
Solubility :	0.0000446 mg/ml ; 0.000000203 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.06
Solubility :	0.00019 mg/ml ; 0.000000867 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	1.92

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

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