3-Methyl-4-nonanone

Introduction

CAS No. :	35778-39-3	MDL No. :	MFCD00027283
Formula :	C10H20O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SAXOGZBJENMQMR-UHFFFAOYSA-N
M.W :	156.27	Pubchem ID :	142028
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.9
Num. rotatable bonds :	6
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.38
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) :	-4.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.76
Log Po/w (XLOGP3) :	3.26
Log Po/w (WLOGP) :	3.18
Log Po/w (MLOGP) :	2.7
Log Po/w (SILICOS-IT) :	3.0
Consensus Log Po/w :	2.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.47
Solubility :	0.534 mg/ml ; 0.00341 mol/l
Class :	Soluble
Log S (Ali) :	-3.29
Solubility :	0.0797 mg/ml ; 0.00051 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.05
Solubility :	0.14 mg/ml ; 0.000895 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.07

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P210-P280-P370+P378-P403+P235-P501	UN#:	N/A
Hazard Statements:	H227-H315	Packing Group:	N/A
GHS Pictogram:

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