8-Bromochroman-4-one

Introduction

CAS No. :	204377-88-8	MDL No. :	MFCD09744046
Formula :	C9H7BrO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RDFCRUZREBSOGO-UHFFFAOYSA-N
M.W :	227.05	Pubchem ID :	21073935
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
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 :	48.71
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) :	-6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.06
Log Po/w (XLOGP3) :	2.07
Log Po/w (WLOGP) :	2.41
Log Po/w (MLOGP) :	1.76
Log Po/w (SILICOS-IT) :	3.08
Consensus Log Po/w :	2.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.92
Solubility :	0.272 mg/ml ; 0.0012 mol/l
Class :	Soluble
Log S (Ali) :	-2.25
Solubility :	1.27 mg/ml ; 0.0056 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.72
Solubility :	0.0437 mg/ml ; 0.000192 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.04

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338	UN#:
Hazard Statements:	H302-H319	Packing Group:
GHS Pictogram:

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