4,4'-Dinonyl-2,2'-bipyridine

Introduction

CAS No. :	142646-58-0	MDL No. :	MFCD00800915
Formula :	C28H44N2	Boiling Point :	No data available
Linear Structure Formula :	CH3(CH2)8C5H3NC5H3N(CH2)8CH3	InChI Key :	VHJFWJXYEWHCGD-UHFFFAOYSA-N
M.W :	408.66	Pubchem ID :	4285174
Synonyms :		Chemical Name :	4,4'-Dinonyl-2,2'-bipyridine

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.64
Num. rotatable bonds :	17
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	134.31
TPSA :	25.78 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-1.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	6.16
Log Po/w (XLOGP3) :	10.66
Log Po/w (WLOGP) :	8.73
Log Po/w (MLOGP) :	5.15
Log Po/w (SILICOS-IT) :	9.68
Consensus Log Po/w :	8.08

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-8.26
Solubility :	0.00000223 mg/ml ; 0.0000000054 mol/l
Class :	Poorly soluble
Log S (Ali) :	-11.15
Solubility :	0.0000000029 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-11.33
Solubility :	0.0000000019 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.82

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

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