2,2':6',2''-Terpyridine

Introduction

CAS No. :	1148-79-4	MDL No. :	MFCD00006213
Formula :	C15H11N3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DRGAZIDRYFYHIJ-UHFFFAOYSA-N
M.W :	233.27	Pubchem ID :	70848
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
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 :	70.7
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) :	-6.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.65
Log Po/w (XLOGP3) :	1.96
Log Po/w (WLOGP) :	3.21
Log Po/w (MLOGP) :	1.16
Log Po/w (SILICOS-IT) :	3.47
Consensus Log Po/w :	2.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.13
Solubility :	0.173 mg/ml ; 0.000743 mol/l
Class :	Soluble
Log S (Ali) :	-2.4
Solubility :	0.935 mg/ml ; 0.00401 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.32
Solubility :	0.000111 mg/ml ; 0.000000478 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.2

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P501-P270-P262-P264-P280-P337+P313-P305+P351+P338-P361+P364-P332+P313-P301+P310+P330-P302+P352+P310-P405	UN#:	2811
Hazard Statements:	H300+H310-H315-H319	Packing Group:	Ⅰ
GHS Pictogram:

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