4-(Bromomethyl)-2,6-di-tert-butylpyridine

Introduction

CAS No. :	81142-32-7	MDL No. :	MFCD09414736
Formula :	C14H22BrN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KRGQGAXLBUQGQP-UHFFFAOYSA-N
M.W :	284.24	Pubchem ID :	12930888
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.64
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	75.61
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) :	-4.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.41
Log Po/w (XLOGP3) :	4.83
Log Po/w (WLOGP) :	4.42
Log Po/w (MLOGP) :	3.59
Log Po/w (SILICOS-IT) :	4.81
Consensus Log Po/w :	4.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.72
Solubility :	0.00536 mg/ml ; 0.0000189 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.83
Solubility :	0.00417 mg/ml ; 0.0000147 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.7
Solubility :	0.00057 mg/ml ; 0.000002 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.48

Signal Word:	Danger	Class:	8
Precautionary Statements:	P264-P270-P271-P280-P303+P361+P353-P304+P340-P305+P351+P338-P310-P330-P331-P363-P403+P233-P501	UN#:	3261
Hazard Statements:	H302-H314	Packing Group:	Ⅱ
GHS Pictogram:

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