4-Oxo-4H-chromene-2-carboxylic acid

Introduction

CAS No. :	4940-39-0	MDL No. :	MFCD00006838
Formula :	C10H6O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RVMGXWBCQGAWBR-UHFFFAOYSA-N
M.W :	190.15	Pubchem ID :	2741
Synonyms :	Chromone-2-carboxylic acid	Chemical Name :	4-Oxo-4H-Chromene-2-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	49.44
TPSA :	67.51 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) :	-6.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.3
Log Po/w (XLOGP3) :	1.63
Log Po/w (WLOGP) :	1.49
Log Po/w (MLOGP) :	0.41
Log Po/w (SILICOS-IT) :	1.81
Consensus Log Po/w :	1.33

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.51
Solubility :	0.59 mg/ml ; 0.0031 mol/l
Class :	Soluble
Log S (Ali) :	-2.66
Solubility :	0.416 mg/ml ; 0.00219 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.99
Solubility :	0.196 mg/ml ; 0.00103 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.5

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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