Tris(2-pyridylmethyl)amine

Introduction

CAS No. :	16858-01-8	MDL No. :	MFCD14708176
Formula :	C18H18N4	Boiling Point :	No data available
Linear Structure Formula :	N(CH2(C5H4N))3	InChI Key :	VGUWFGWZSVLROP-UHFFFAOYSA-N
M.W :	290.36	Pubchem ID :	379259
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.17
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	86.28
TPSA :	41.91 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) :	-6.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.52
Log Po/w (XLOGP3) :	1.64
Log Po/w (WLOGP) :	2.62
Log Po/w (MLOGP) :	1.04
Log Po/w (SILICOS-IT) :	3.16
Consensus Log Po/w :	2.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.88
Solubility :	0.38 mg/ml ; 0.00131 mol/l
Class :	Soluble
Log S (Ali) :	-2.13
Solubility :	2.14 mg/ml ; 0.00736 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.86
Solubility :	0.0000403 mg/ml ; 0.000000139 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.99

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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