105404-65-7|Ethyl 1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylate

Introduction

CAS No. :	105404-65-7	MDL No. :	MFCD24038928
Formula :	C19H22FN3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CIADNHRRTXHFIO-UHFFFAOYSA-N
M.W :	359.40	Pubchem ID :	23499089
Synonyms :

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.47
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	104.37
TPSA :	63.57 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.91
Log Po/w (XLOGP3) :	1.34
Log Po/w (WLOGP) :	1.66
Log Po/w (MLOGP) :	1.75
Log Po/w (SILICOS-IT) :	2.8
Consensus Log Po/w :	2.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.87
Solubility :	0.488 mg/ml ; 0.00136 mol/l
Class :	Soluble
Log S (Ali) :	-2.28
Solubility :	1.9 mg/ml ; 0.00529 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.59
Solubility :	0.00915 mg/ml ; 0.0000255 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.89

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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