72914-19-3 4,4'-Di-tert-butyl-2,2'-bipyridine

Introduction

CAS No. :	72914-19-3	MDL No. :	MFCD01863731
Formula :	C18H24N2	Boiling Point :	No data available
Linear Structure Formula :	(C5H3C(CH3)3N)2	InChI Key :	TXNLQUKVUJITMX-UHFFFAOYSA-N
M.W :	268.40	Pubchem ID :	4249187
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.44
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	86.01
TPSA :	25.78 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) :	-4.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.65
Log Po/w (XLOGP3) :	4.82
Log Po/w (WLOGP) :	4.74
Log Po/w (MLOGP) :	3.01
Log Po/w (SILICOS-IT) :	4.96
Consensus Log Po/w :	4.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.79
Solubility :	0.00439 mg/ml ; 0.0000163 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.09
Solubility :	0.00216 mg/ml ; 0.00000805 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.59
Solubility :	0.0000688 mg/ml ; 0.000000256 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.64

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

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