2-Undecanone

Introduction

CAS No. :	112-12-9	MDL No. :	MFCD00009583
Formula :	C11H22O	Boiling Point :	-
Linear Structure Formula :	C9H19C(O)CH3	InChI Key :	KYWIYKKSMDLRDC-UHFFFAOYSA-N
M.W :	170.29	Pubchem ID :	8163
Synonyms :	Methylnonylketone;IBI-246

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.91
Num. rotatable bonds :	8
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	55.19
TPSA :	17.07 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) :	-4.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.01
Log Po/w (XLOGP3) :	4.09
Log Po/w (WLOGP) :	3.72
Log Po/w (MLOGP) :	2.99
Log Po/w (SILICOS-IT) :	3.61
Consensus Log Po/w :	3.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.94
Solubility :	0.194 mg/ml ; 0.00114 mol/l
Class :	Soluble
Log S (Ali) :	-4.15
Solubility :	0.0119 mg/ml ; 0.0000702 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.83
Solubility :	0.0249 mg/ml ; 0.000146 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	1.72

Signal Word:	Danger	Class:	9
Precautionary Statements:	P210-P280-P370+P378-P403+P235-P501	UN#:	3082
Hazard Statements:	H227-H410-H372	Packing Group:	Ⅲ
GHS Pictogram:

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