N1-(7-Chloroquinolin-4-yl)-N6-(6-((7-chloroquinolin-4-yl)amino)hexyl)-N6-methylhexane-1,6-diamine

Introduction

CAS No. :	1872387-43-3	MDL No. :	MFCD31812586
Formula :	C31H39Cl2N5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VJKCWFZTSDXOBS-UHFFFAOYSA-N
M.W :	552.58	Pubchem ID :	130467298
Synonyms :		Chemical Name :	N1-(7-Chloroquinolin-4-yl)-N6-(6-((7-chloroquinolin-4-yl)amino)hexyl)-N6-methylhexane-1,6-diamine

Physicochemical Properties

Num. heavy atoms :	38
Num. arom. heavy atoms :	20
Fraction Csp3 :	0.42
Num. rotatable bonds :	16
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	165.78
TPSA :	53.08 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.79
Log Po/w (XLOGP3) :	8.27
Log Po/w (WLOGP) :	8.28
Log Po/w (MLOGP) :	4.77
Log Po/w (SILICOS-IT) :	8.07
Consensus Log Po/w :	7.04

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-7.81
Solubility :	0.00000857 mg/ml ; 0.0000000155 mol/l
Class :	Poorly soluble
Log S (Ali) :	-9.25
Solubility :	0.000000312 mg/ml ; 0.0000000006 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-13.2
Solubility :	0.0 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.42

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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