N1,N1'-(Ethane-1,2-diyl)bis(N1-methylbenzene-1,4-diamine)

Introduction

CAS No. :	29103-75-1	MDL No. :	MFCD22376644
Formula :	C16H22N4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QEDHNSAOECJYDI-UHFFFAOYSA-N
M.W :	270.37	Pubchem ID :	193110
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.25
Num. rotatable bonds :	5
Num. H-bond acceptors :	0.0
Num. H-bond donors :	2.0
Molar Refractivity :	87.99
TPSA :	58.52 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.15
Log Po/w (XLOGP3) :	2.5
Log Po/w (WLOGP) :	2.44
Log Po/w (MLOGP) :	2.26
Log Po/w (SILICOS-IT) :	1.04
Consensus Log Po/w :	2.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.21
Solubility :	0.169 mg/ml ; 0.000623 mol/l
Class :	Soluble
Log S (Ali) :	-3.37
Solubility :	0.114 mg/ml ; 0.000422 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.45
Solubility :	0.00951 mg/ml ; 0.0000352 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	2.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.72

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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