5-Amino-6-bromo-2,3-dihydro-1H-inden-1-one

Introduction

CAS No. :	158205-19-7	MDL No. :	MFCD16877204
Formula :	C9H8BrNO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CCOFLYKTUCBGSG-UHFFFAOYSA-N
M.W :	226.07	Pubchem ID :	10398776
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	51.59
TPSA :	43.09 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) :	-6.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.71
Log Po/w (XLOGP3) :	1.68
Log Po/w (WLOGP) :	2.17
Log Po/w (MLOGP) :	1.76
Log Po/w (SILICOS-IT) :	2.68
Consensus Log Po/w :	2.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.67
Solubility :	0.483 mg/ml ; 0.00214 mol/l
Class :	Soluble
Log S (Ali) :	-2.2
Solubility :	1.43 mg/ml ; 0.00632 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.62
Solubility :	0.0546 mg/ml ; 0.000242 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.79

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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