1,3,5-Tri(pyridin-4-yl)benzene

Introduction

CAS No. :	170165-84-1	MDL No. :	MFCD29049593
Formula :	C21H15N3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZMQLKBAJUGKDDO-UHFFFAOYSA-N
M.W :	309.36	Pubchem ID :	12984580
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	96.13
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) :	-5.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.4
Log Po/w (XLOGP3) :	3.46
Log Po/w (WLOGP) :	4.87
Log Po/w (MLOGP) :	2.36
Log Po/w (SILICOS-IT) :	4.97
Consensus Log Po/w :	3.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.48
Solubility :	0.0102 mg/ml ; 0.0000331 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.95
Solubility :	0.0344 mg/ml ; 0.000111 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-8.81
Solubility :	0.000000474 mg/ml ; 0.0000000015 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.86

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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