100361-18-0|7-Chloro-1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-1,8-naphthyridine-3-carboxylic Acid

Introduction

CAS No. :	100361-18-0	MDL No. :	MFCD08458865
Formula :	C12H8ClFN2O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OXNZWNNMJBOZQO-UHFFFAOYSA-N
M.W :	282.65	Pubchem ID :	11055142
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	66.69
TPSA :	72.19 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.6
Log Po/w (XLOGP3) :	3.43
Log Po/w (WLOGP) :	2.58
Log Po/w (MLOGP) :	1.77
Log Po/w (SILICOS-IT) :	2.38
Consensus Log Po/w :	2.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.01
Solubility :	0.0276 mg/ml ; 0.0000975 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.63
Solubility :	0.00668 mg/ml ; 0.0000236 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.27
Solubility :	0.15 mg/ml ; 0.000531 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.09

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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