2-Oxo-2H-chromene-3-carboxylic acid

Introduction

CAS No. :	531-81-7	MDL No. :	MFCD00006852
Formula :	C10H6O4	Boiling Point :	-
Linear Structure Formula :	HOOCC9H5O(O)	InChI Key :	ACMLKANOGIVEPB-UHFFFAOYSA-N
M.W :	190.15	Pubchem ID :	10752
Synonyms :	2-Oxochromene-3-carboxylic acid	Chemical Name :	2-Oxo-2H-chromene-3-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) :	-5.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.19
Log Po/w (XLOGP3) :	2.2
Log Po/w (WLOGP) :	1.49
Log Po/w (MLOGP) :	1.22
Log Po/w (SILICOS-IT) :	1.81
Consensus Log Po/w :	1.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.87
Solubility :	0.258 mg/ml ; 0.00136 mol/l
Class :	Soluble
Log S (Ali) :	-3.25
Solubility :	0.106 mg/ml ; 0.00056 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 :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.52

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P264-P270-P301+P310+P330-P405-P501	UN#:	2811
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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