6,8-Dibromochroman-4-one

Introduction

CAS No. :	15773-96-3	MDL No. :	MFCD10000848
Formula :	C9H6Br2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NPVIVRRXGMSKTH-UHFFFAOYSA-N
M.W :	305.95	Pubchem ID :	53401189
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	56.41
TPSA :	26.3 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) :	-6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.39
Log Po/w (XLOGP3) :	2.76
Log Po/w (WLOGP) :	3.18
Log Po/w (MLOGP) :	2.46
Log Po/w (SILICOS-IT) :	3.73
Consensus Log Po/w :	2.9

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.82
Solubility :	0.0466 mg/ml ; 0.000152 mol/l
Class :	Soluble
Log S (Ali) :	-2.97
Solubility :	0.33 mg/ml ; 0.00108 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.55
Solubility :	0.00868 mg/ml ; 0.0000284 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.14

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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