4-([2,2':6',2''-Terpyridin]-4'-yl)aniline

Introduction

CAS No. :	178265-65-1	MDL No. :	MFCD06796989
Formula :	C21H16N4	Boiling Point :	-
Linear Structure Formula :	(NC5H4)2NC5H2C6H4NH2	InChI Key :	CYISWQZYBSHTNN-UHFFFAOYSA-N
M.W :	324.38	Pubchem ID :	10860314
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	100.54
TPSA :	64.69 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.94
Log Po/w (XLOGP3) :	2.91
Log Po/w (WLOGP) :	4.46
Log Po/w (MLOGP) :	1.78
Log Po/w (SILICOS-IT) :	4.22
Consensus Log Po/w :	3.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.2
Solubility :	0.0206 mg/ml ; 0.0000636 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.93
Solubility :	0.0382 mg/ml ; 0.000118 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-8.45
Solubility :	0.00000116 mg/ml ; 0.0000000036 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.55

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H320-H335	Packing Group:	N/A
GHS Pictogram:

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