6-Nitroheptan-3-one

Introduction

CAS No. :	83188-08-3	MDL No. :	MFCD26967963
Formula :	C7H13NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZYKAXLRSLQVORW-UHFFFAOYSA-N
M.W :	159.19	Pubchem ID :	13184729
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.07
TPSA :	62.89 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.3
Log Po/w (XLOGP3) :	0.91
Log Po/w (WLOGP) :	1.41
Log Po/w (MLOGP) :	0.26
Log Po/w (SILICOS-IT) :	-0.32
Consensus Log Po/w :	0.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.07
Solubility :	13.5 mg/ml ; 0.0851 mol/l
Class :	Very soluble
Log S (Ali) :	-1.82
Solubility :	2.43 mg/ml ; 0.0153 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.24
Solubility :	9.27 mg/ml ; 0.0582 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.44

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H227-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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