2,6-Di-Tert-butyl-4-methylpyridine

Introduction

CAS No. :	38222-83-2	MDL No. :	MFCD00006305
Formula :	C14H23N	Boiling Point :	-
Linear Structure Formula :	CH3C5H2N(C(CH3)3)2	InChI Key :	HVHZEKKZMFRULH-UHFFFAOYSA-N
M.W :	205.34	Pubchem ID :	98898
Synonyms :		Chemical Name :	2,6-Di-Tert-butyl-4-methylpyridine

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.64
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	67.74
TPSA :	12.89 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.29
Log Po/w (XLOGP3) :	4.63
Log Po/w (WLOGP) :	3.99
Log Po/w (MLOGP) :	3.21
Log Po/w (SILICOS-IT) :	4.25
Consensus Log Po/w :	3.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.19
Solubility :	0.0131 mg/ml ; 0.000064 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.63
Solubility :	0.00485 mg/ml ; 0.0000236 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.84
Solubility :	0.00298 mg/ml ; 0.0000145 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.93

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

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