2-((4-((7-Chloroquinolin-4-yl)amino)pentyl)(ethyl)amino)ethanol

Introduction

CAS No. :	118-42-3	MDL No. :
Formula :	C18H26ClN3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XXSMGPRMXLTPCZ-UHFFFAOYSA-N
M.W :	335.87	Pubchem ID :	3652
Synonyms :		Chemical Name :	2-((4-((7-Chloroquinolin-4-yl)amino)pentyl)(ethyl)amino)ethanol

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.5
Num. rotatable bonds :	9
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	98.57
TPSA :	48.39 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.58
Log Po/w (XLOGP3) :	3.58
Log Po/w (WLOGP) :	3.59
Log Po/w (MLOGP) :	2.35
Log Po/w (SILICOS-IT) :	3.73
Consensus Log Po/w :	3.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.91
Solubility :	0.0417 mg/ml ; 0.000124 mol/l
Class :	Soluble
Log S (Ali) :	-4.28
Solubility :	0.0175 mg/ml ; 0.0000522 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.35
Solubility :	0.00015 mg/ml ; 0.000000446 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.82

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P270-P272-P280-P301+P312+P330-P302+P352-P333+P313-P363-P501	UN#:	N/A
Hazard Statements:	H302-H317	Packing Group:	N/A
GHS Pictogram:

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