6-Aminobenzo[de]isochromene-1,3-dione

Introduction

CAS No. :	6492-86-0	MDL No. :	MFCD00009776
Formula :	C12H7NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QIXHMCMCFSNKOG-UHFFFAOYSA-N
M.W :	213.19	Pubchem ID :	80990
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	58.1
TPSA :	69.39 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) :	-6.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.17
Log Po/w (XLOGP3) :	1.86
Log Po/w (WLOGP) :	1.74
Log Po/w (MLOGP) :	2.06
Log Po/w (SILICOS-IT) :	2.13
Consensus Log Po/w :	1.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.8
Solubility :	0.341 mg/ml ; 0.0016 mol/l
Class :	Soluble
Log S (Ali) :	-2.94
Solubility :	0.246 mg/ml ; 0.00115 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.79
Solubility :	0.0346 mg/ml ; 0.000162 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.97

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

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