96568-07-9|Ethyl 7-chloro-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylate

Introduction

CAS No. :	96568-07-9	MDL No. :	MFCD08458313
Formula :	C14H12ClFN2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RWCZOVMOKFTUAD-UHFFFAOYSA-N
M.W :	310.71	Pubchem ID :	11722954
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.36
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	75.82
TPSA :	61.19 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.93
Log Po/w (XLOGP3) :	3.01
Log Po/w (WLOGP) :	3.06
Log Po/w (MLOGP) :	2.28
Log Po/w (SILICOS-IT) :	3.26
Consensus Log Po/w :	2.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.75
Solubility :	0.0551 mg/ml ; 0.000177 mol/l
Class :	Soluble
Log S (Ali) :	-3.96
Solubility :	0.0341 mg/ml ; 0.00011 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.37
Solubility :	0.0133 mg/ml ; 0.0000427 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.43

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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