4'-(4-Methoxyphenyl)-2,2':6',2''-terpyridine

Introduction

CAS No. :	13104-56-8	MDL No. :	MFCD06796987
Formula :	C22H17N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QAEWAYWLMREGRA-UHFFFAOYSA-N
M.W :	339.39	Pubchem ID :	630929
Synonyms :

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.05
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	102.63
TPSA :	47.9 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.59
Log Po/w (XLOGP3) :	3.56
Log Po/w (WLOGP) :	4.88
Log Po/w (MLOGP) :	2.0
Log Po/w (SILICOS-IT) :	4.99
Consensus Log Po/w :	3.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.61
Solubility :	0.00841 mg/ml ; 0.0000248 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.25
Solubility :	0.019 mg/ml ; 0.0000561 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.93
Solubility :	0.000000402 mg/ml ; 0.0000000012 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.58

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

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