6-Fluoro-2-(4-(morpholinomethyl)phenyl)-N-(2-(pyrrolidin-1-yl)ethyl)quinoline-4-carboxamide

Introduction

CAS No. :	1469439-69-7	MDL No. :	MFCD32204416
Formula :	C27H31FN4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BENUHBSJOJMZEE-UHFFFAOYSA-N
M.W :	462.56	Pubchem ID :	71748268
Synonyms :	DDD107498;DDD-498;MMV121;M5717	Chemical Name :	6-Fluoro-2-(4-(morpholinomethyl)phenyl)-N-(2-(pyrrolidin-1-yl)ethyl)quinoline-4-carboxamide

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.41
Num. rotatable bonds :	8
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	138.84
TPSA :	57.7 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.31
Log Po/w (XLOGP3) :	3.22
Log Po/w (WLOGP) :	3.21
Log Po/w (MLOGP) :	2.61
Log Po/w (SILICOS-IT) :	4.88
Consensus Log Po/w :	3.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.56
Solubility :	0.0128 mg/ml ; 0.0000278 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.1
Solubility :	0.0364 mg/ml ; 0.0000787 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.21
Solubility :	0.00000289 mg/ml ; 0.0000000062 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.38

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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