9-Fluoro-8-(4-hydroxypiperidin-1-yl)-5-methyl-1-oxo-1,5,6,7-tetrahydropyrido[3,2,1-ij]quinoline-2-ca

Introduction

CAS No. :	124858-35-1	MDL No. :	MFCD00865081
Formula :	C19H21FN2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JYJTVFIEFKZWCJ-UHFFFAOYSA-N
M.W :	360.38	Pubchem ID :	4410
Synonyms :	OPC7251	Chemical Name :	9-Fluoro-8-(4-hydroxypiperidin-1-yl)-5-methyl-1-oxo-1,5,6,7-tetrahydropyrido[3,2,1-ij]quinoline-2-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.47
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	99.46
TPSA :	82.77 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.92
Log Po/w (XLOGP3) :	1.59
Log Po/w (WLOGP) :	2.35
Log Po/w (MLOGP) :	1.75
Log Po/w (SILICOS-IT) :	2.21
Consensus Log Po/w :	1.96

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.23
Solubility :	0.213 mg/ml ; 0.000591 mol/l
Class :	Soluble
Log S (Ali) :	-2.94
Solubility :	0.414 mg/ml ; 0.00115 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.29
Solubility :	0.183 mg/ml ; 0.000507 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.75

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P264-P270-P301+P310+P330-P405-P501	UN#:	2811
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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