Potassium 7-nitro-2-oxo-2H-chromene-3-carboxylate

Introduction

CAS No. :	1890299-47-4	MDL No. :	MFCD22200794
Formula :	C10H4KNO6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CZIRCEUETYJAPG-UHFFFAOYSA-M
M.W :	273.24	Pubchem ID :	91757289
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	56.32
TPSA :	116.16 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-8.2
Log Po/w (XLOGP3) :	2.03
Log Po/w (WLOGP) :	0.06
Log Po/w (MLOGP) :	0.26
Log Po/w (SILICOS-IT) :	-0.36
Consensus Log Po/w :	-1.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.09
Solubility :	0.221 mg/ml ; 0.000809 mol/l
Class :	Soluble
Log S (Ali) :	-4.1
Solubility :	0.0219 mg/ml ; 0.00008 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.37
Solubility :	1.16 mg/ml ; 0.00424 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.7

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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