N4-(2,6-Dimethoxy-4-methyl-5-(3-(trifluoromethyl)phenoxy)quinolin-8-yl)pentane-1,4-diamine succinate

Introduction

CAS No. :	106635-81-8	MDL No. :	MFCD00892249
Formula :	C28H34F3N3O7	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CQBKFGJRAOXYIP-UHFFFAOYSA-N
M.W :	581.58	Pubchem ID :	163761
Synonyms :	WR 238605 Succinate	Chemical Name :	N4-(2,6-Dimethoxy-4-methyl-5-(3-(trifluoromethyl)phenoxy)quinolin-8-yl)pentane-1,4-diamine succinate(1:1)

Physicochemical Properties

Num. heavy atoms :	41
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.39
Num. rotatable bonds :	13
Num. H-bond acceptors :	12.0
Num. H-bond donors :	4.0
Molar Refractivity :	147.34
TPSA :	153.23 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.63
Log Po/w (XLOGP3) :	2.38
Log Po/w (WLOGP) :	6.81
Log Po/w (MLOGP) :	2.22
Log Po/w (SILICOS-IT) :	5.5
Consensus Log Po/w :	4.31

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	2.0
Egan :	2.0
Muegge :	2.0
Bioavailability Score :	0.11

Water Solubility

Log S (ESOL) :	-4.38
Solubility :	0.0245 mg/ml ; 0.0000421 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.24
Solubility :	0.00336 mg/ml ; 0.00000577 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.69
Solubility :	0.00000118 mg/ml ; 0.000000002 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.54

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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