8-Bromo-2H-chromen-2-one

Introduction

CAS No. :	33491-30-4	MDL No. :	MFCD09999238
Formula :	C9H5BrO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BIVMXYHSBRLPDE-UHFFFAOYSA-N
M.W :	225.04	Pubchem ID :	11160450
Synonyms :		Chemical Name :	8-Bromo-2H-chromen-2-one

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.18
TPSA :	30.21 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) :	-5.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.04
Log Po/w (XLOGP3) :	2.6
Log Po/w (WLOGP) :	2.56
Log Po/w (MLOGP) :	2.37
Log Po/w (SILICOS-IT) :	3.13
Consensus Log Po/w :	2.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.49
Solubility :	0.0728 mg/ml ; 0.000324 mol/l
Class :	Soluble
Log S (Ali) :	-2.88
Solubility :	0.294 mg/ml ; 0.00131 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.47
Solubility :	0.00761 mg/ml ; 0.0000338 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.54

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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