Trimethyl [2,2':6',2''-terpyridine]-4,4',4''-tricarboxylate

Introduction

CAS No. :	330680-46-1	MDL No. :	MFCD11042545
Formula :	C21H17N3O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YDXTYOYBYASPDS-UHFFFAOYSA-N
M.W :	407.38	Pubchem ID :	66776557
Synonyms :

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.14
Num. rotatable bonds :	8
Num. H-bond acceptors :	9.0
Num. H-bond donors :	0.0
Molar Refractivity :	104.54
TPSA :	117.57 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.54
Log Po/w (XLOGP3) :	1.67
Log Po/w (WLOGP) :	2.57
Log Po/w (MLOGP) :	0.74
Log Po/w (SILICOS-IT) :	3.31
Consensus Log Po/w :	2.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.33
Solubility :	0.189 mg/ml ; 0.000464 mol/l
Class :	Soluble
Log S (Ali) :	-3.75
Solubility :	0.0719 mg/ml ; 0.000177 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.46
Solubility :	0.000142 mg/ml ; 0.000000348 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.11

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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