6-Methoxy-2-(5-methylfuran-2-yl)-N-(1-methylpiperidin-4-yl)-7-(3-(pyrrolidin-1-yl)propoxy)quinolin-4

Introduction

CAS No. :	1846570-31-7	MDL No. :	MFCD31812316
Formula :	C28H38N4O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RLQLKZTYUYIWDB-UHFFFAOYSA-N
M.W :	478.63	Pubchem ID :	118607432
Synonyms :		Chemical Name :	6-Methoxy-2-(5-methylfuran-2-yl)-N-(1-methylpiperidin-4-yl)-7-(3-(pyrrolidin-1-yl)propoxy)quinolin-4-amine

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.54
Num. rotatable bonds :	9
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	148.97
TPSA :	63.0 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.28
Log Po/w (XLOGP3) :	4.75
Log Po/w (WLOGP) :	4.23
Log Po/w (MLOGP) :	1.89
Log Po/w (SILICOS-IT) :	4.78
Consensus Log Po/w :	4.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.52
Solubility :	0.00144 mg/ml ; 0.000003 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.8
Solubility :	0.000753 mg/ml ; 0.00000157 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.12
Solubility :	0.00000359 mg/ml ; 0.0000000075 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.19

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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