2-(7-Methoxy-2-oxo-2H-chromen-4-yl)acetic acid

Introduction

CAS No. :	62935-72-2	MDL No. :	MFCD00009774
Formula :	C12H10O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZEKAXIFHLIITGV-UHFFFAOYSA-N
M.W :	234.20	Pubchem ID :	342221
Synonyms :		Chemical Name :	2-(7-Methoxy-2-oxo-2H-chromen-4-yl)acetic acid

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.17
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	60.52
TPSA :	76.74 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.63
Log Po/w (XLOGP3) :	1.32
Log Po/w (WLOGP) :	1.43
Log Po/w (MLOGP) :	0.97
Log Po/w (SILICOS-IT) :	2.17
Consensus Log Po/w :	1.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.36
Solubility :	1.02 mg/ml ; 0.00436 mol/l
Class :	Soluble
Log S (Ali) :	-2.53
Solubility :	0.687 mg/ml ; 0.00293 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.52
Solubility :	0.0699 mg/ml ; 0.000299 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.58

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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