4,4'-(Propane-1,3-diylbis(oxy))bis(benzene-1,3-diamine) tetrahydrochloride

Introduction

CAS No. :	74918-21-1	MDL No. :	MFCD07368624
Formula :	C15H24Cl4N4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UXPUOLAAWYPPLE-UHFFFAOYSA-N
M.W :	434.19	Pubchem ID :	21895880
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.2
Num. rotatable bonds :	6
Num. H-bond acceptors :	2.0
Num. H-bond donors :	4.0
Molar Refractivity :	114.04
TPSA :	122.54 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.4
Log Po/w (WLOGP) :	5.1
Log Po/w (MLOGP) :	1.87
Log Po/w (SILICOS-IT) :	0.76
Consensus Log Po/w :	2.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.26
Solubility :	0.00237 mg/ml ; 0.00000546 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.69
Solubility :	0.0000886 mg/ml ; 0.000000204 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-4.17
Solubility :	0.0295 mg/ml ; 0.0000679 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.56

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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