2199-90-8 Ethyl 6-bromo-2-oxo-2H-chromene-3-carboxylate

Introduction

CAS No. :	2199-90-8	MDL No. :	MFCD00124584
Formula :	C12H9BrO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RXGDNKCWEKUYQA-UHFFFAOYSA-N
M.W :	297.10	Pubchem ID :	691747
Synonyms :		Chemical Name :	Ethyl 6-bromo-2-oxo-2H-chromene-3-carboxylate

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.17
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	66.27
TPSA :	56.51 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.4
Log Po/w (XLOGP3) :	3.03
Log Po/w (WLOGP) :	2.73
Log Po/w (MLOGP) :	2.47
Log Po/w (SILICOS-IT) :	3.33
Consensus Log Po/w :	2.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.83
Solubility :	0.0441 mg/ml ; 0.000149 mol/l
Class :	Soluble
Log S (Ali) :	-3.88
Solubility :	0.039 mg/ml ; 0.000131 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.93
Solubility :	0.00345 mg/ml ; 0.0000116 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.79

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312-P330	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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