1-(3-Nitrophenyl)propan-1-one

Introduction

CAS No. :	17408-16-1	MDL No. :	MFCD00051516
Formula :	C9H9NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VSPOTMOYDHRALZ-UHFFFAOYSA-N
M.W :	179.17	Pubchem ID :	87096
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.27
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) :	-6.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.62
Log Po/w (XLOGP3) :	1.89
Log Po/w (WLOGP) :	2.19
Log Po/w (MLOGP) :	0.91
Log Po/w (SILICOS-IT) :	0.34
Consensus Log Po/w :	1.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.29
Solubility :	0.929 mg/ml ; 0.00519 mol/l
Class :	Soluble
Log S (Ali) :	-2.83
Solubility :	0.263 mg/ml ; 0.00147 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.52
Solubility :	0.545 mg/ml ; 0.00304 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.75

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

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