Bis(pyridin-4-ylmethyl)amine

Introduction

CAS No. :	1539-39-5	MDL No. :	MFCD00868302
Formula :	C12H13N3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	AUQQZPGNRKTPSQ-UHFFFAOYSA-N
M.W :	199.25	Pubchem ID :	68955
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.17
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	59.09
TPSA :	37.81 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.92
Log Po/w (XLOGP3) :	0.64
Log Po/w (WLOGP) :	1.46
Log Po/w (MLOGP) :	0.61
Log Po/w (SILICOS-IT) :	2.35
Consensus Log Po/w :	1.4

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.81
Solubility :	3.11 mg/ml ; 0.0156 mol/l
Class :	Very soluble
Log S (Ali) :	-1.01
Solubility :	19.5 mg/ml ; 0.0979 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-5.04
Solubility :	0.00184 mg/ml ; 0.00000923 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.28

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338-P280	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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