N1,N2-Bis(4-(pyridin-2-yl)benzyl)ethane-1,2-diamine

Introduction

CAS No. :	1507370-20-8	MDL No. :	MFCD28118991
Formula :	C26H26N4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IXEPQJQQSLMESJ-UHFFFAOYSA-N
M.W :	394.51	Pubchem ID :	72201045
Synonyms :		Chemical Name :	N1,N2-Bis(4-(pyridin-2-yl)benzyl)ethane-1,2-diamine

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.15
Num. rotatable bonds :	9
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	122.38
TPSA :	49.84 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.8
Log Po/w (XLOGP3) :	3.54
Log Po/w (WLOGP) :	4.39
Log Po/w (MLOGP) :	2.57
Log Po/w (SILICOS-IT) :	5.47
Consensus Log Po/w :	3.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.51
Solubility :	0.0121 mg/ml ; 0.0000306 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.27
Solubility :	0.0211 mg/ml ; 0.0000535 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-10.85
Solubility :	0.0000000056 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	2.69

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

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