5-Nitro-3,4-dihydronaphthalen-1(2H)-one

Introduction

CAS No. :	51114-73-9	MDL No. :	MFCD09751533
Formula :	C10H9NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HXTWAFNCOABMPL-UHFFFAOYSA-N
M.W :	191.18	Pubchem ID :	10261946
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	53.12
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) :	-6.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.42
Log Po/w (XLOGP3) :	1.85
Log Po/w (WLOGP) :	2.11
Log Po/w (MLOGP) :	0.82
Log Po/w (SILICOS-IT) :	0.78
Consensus Log Po/w :	1.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.44
Solubility :	0.691 mg/ml ; 0.00361 mol/l
Class :	Soluble
Log S (Ali) :	-2.79
Solubility :	0.309 mg/ml ; 0.00162 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.78
Solubility :	0.318 mg/ml ; 0.00166 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.19

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

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