4-(3-Fluoro-4-nitrophenoxy)-6,7-dimethoxyquinoline hydrochloride

Introduction

CAS No. :	2232877-37-9	MDL No. :	N/A
Formula :	C17H14ClFN2O5	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YLNKHBBFOFPBEM-UHFFFAOYSA-N
M.W :	380.75	Pubchem ID :	133054183
Synonyms :

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.12
Num. rotatable bonds :	5
Num. H-bond acceptors :	7.0
Num. H-bond donors :	0.0
Molar Refractivity :	96.99
TPSA :	86.4 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.39
Log Po/w (WLOGP) :	5.31
Log Po/w (MLOGP) :	1.84
Log Po/w (SILICOS-IT) :	1.81
Consensus Log Po/w :	2.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.09
Solubility :	0.00308 mg/ml ; 0.0000081 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.92
Solubility :	0.000457 mg/ml ; 0.0000012 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.84
Solubility :	0.000554 mg/ml ; 0.00000146 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.69

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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