4-((2,4-Dichloro-5-methoxyphenyl)amino)-6-methoxy-7-(3-(4-methylpiperazin-1-yl)propoxy)quinoline-3-c

Introduction

CAS No. :	380843-75-4	MDL No. :	MFCD07367846
Formula :	C26H29Cl2N5O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UBPYILGKFZZVDX-UHFFFAOYSA-N
M.W :	530.45	Pubchem ID :	5328940
Synonyms :	SKI-606	Chemical Name :	4-((2,4-Dichloro-5-methoxyphenyl)amino)-6-methoxy-7-(3-(4-methylpiperazin-1-yl)propoxy)quinoline-3-carbonitrile

Physicochemical Properties

Num. heavy atoms :	36
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.38
Num. rotatable bonds :	9
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	150.65
TPSA :	82.88 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.68
Log Po/w (XLOGP3) :	5.38
Log Po/w (WLOGP) :	4.43
Log Po/w (MLOGP) :	2.06
Log Po/w (SILICOS-IT) :	4.86
Consensus Log Po/w :	4.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.25
Solubility :	0.000296 mg/ml ; 0.000000558 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.87
Solubility :	0.0000708 mg/ml ; 0.000000134 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.75
Solubility :	0.000000937 mg/ml ; 0.0000000018 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.76

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H319-H413	Packing Group:	N/A
GHS Pictogram:

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