5-Nitro-1H-inden-2(3H)-one

Introduction

CAS No. :	116530-60-0	MDL No. :	MFCD00598938
Formula :	C9H7NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VSEBFWRYDORZJI-UHFFFAOYSA-N
M.W :	177.16	Pubchem ID :	1502066
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	48.09
TPSA :	62.89 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) :	-6.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.31
Log Po/w (XLOGP3) :	1.14
Log Po/w (WLOGP) :	1.26
Log Po/w (MLOGP) :	0.52
Log Po/w (SILICOS-IT) :	0.54
Consensus Log Po/w :	0.95

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.93
Solubility :	2.07 mg/ml ; 0.0117 mol/l
Class :	Very soluble
Log S (Ali) :	-2.05
Solubility :	1.56 mg/ml ; 0.00881 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.5
Solubility :	0.567 mg/ml ; 0.0032 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.95

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

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