1-((2-((2-((7-Chloroquinolin-4-yl)amino)ethyl)(methyl)amino)ethyl)amino)-4-methyl-9H-thioxanthen-9-o

Introduction

CAS No. :	1859141-26-6	MDL No. :	MFCD31619252
Formula :	C28H27ClN4OS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HXUYKEGAEIYPKY-UHFFFAOYSA-N
M.W :	503.06	Pubchem ID :	129626603
Synonyms :		Chemical Name :	1-((2-((2-((7-Chloroquinolin-4-yl)amino)ethyl)(methyl)amino)ethyl)amino)-4-methyl-9H-thioxanthen-9-one

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.21
Num. rotatable bonds :	8
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	151.13
TPSA :	85.5 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.72
Log Po/w (XLOGP3) :	7.02
Log Po/w (WLOGP) :	6.0
Log Po/w (MLOGP) :	3.77
Log Po/w (SILICOS-IT) :	7.01
Consensus Log Po/w :	5.7

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-7.36
Solubility :	0.0000219 mg/ml ; 0.0000000436 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.63
Solubility :	0.00000118 mg/ml ; 0.0000000023 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-11.43
Solubility :	0.0000000019 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.45

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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