Nonan-5-one

Introduction

CAS No. :	502-56-7	MDL No. :	MFCD00009484
Formula :	C9H18O	Boiling Point :	-
Linear Structure Formula :	OC((CH2)3CH3)2	InChI Key :	WSGCRAOTEDLMFQ-UHFFFAOYSA-N
M.W :	142.24	Pubchem ID :	10405
Synonyms :		Chemical Name :	Nonan-5-one

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.89
Num. rotatable bonds :	6
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.58
TPSA :	17.07 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) :	-5.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.58
Log Po/w (XLOGP3) :	2.88
Log Po/w (WLOGP) :	2.94
Log Po/w (MLOGP) :	2.39
Log Po/w (SILICOS-IT) :	2.73
Consensus Log Po/w :	2.7

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.14
Solubility :	1.03 mg/ml ; 0.00724 mol/l
Class :	Soluble
Log S (Ali) :	-2.9
Solubility :	0.18 mg/ml ; 0.00126 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.01
Solubility :	0.14 mg/ml ; 0.000986 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.38

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P403+P235	UN#:	1224
Hazard Statements:	H225	Packing Group:	Ⅲ
GHS Pictogram:

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