4'-Chloro-2,2':6',2''-terpyridine

Introduction

CAS No. :	128143-89-5	MDL No. :	MFCD00191930
Formula :	C15H10ClN3	Boiling Point :	-
Linear Structure Formula :	Cl(C5H2N)(C5H4N)2	InChI Key :	AHEMFMCEBIJRMU-UHFFFAOYSA-N
M.W :	267.71	Pubchem ID :	667748
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	75.71
TPSA :	38.67 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) :	-6.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.87
Log Po/w (XLOGP3) :	2.59
Log Po/w (WLOGP) :	3.86
Log Po/w (MLOGP) :	1.68
Log Po/w (SILICOS-IT) :	4.08
Consensus Log Po/w :	3.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.7
Solubility :	0.0533 mg/ml ; 0.000199 mol/l
Class :	Soluble
Log S (Ali) :	-3.05
Solubility :	0.238 mg/ml ; 0.000889 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.93
Solubility :	0.0000314 mg/ml ; 0.000000117 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.27

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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