Octan-2-one

Introduction

CAS No. :	111-13-7	MDL No. :	MFCD00009540
Formula :	C8H16O	Boiling Point :	-
Linear Structure Formula :	C6H13C(O)CH3	InChI Key :	ZPVFWPFBNIEHGJ-UHFFFAOYSA-N
M.W :	128.21	Pubchem ID :	8093
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	5
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	40.77
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) :	-5.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.36
Log Po/w (XLOGP3) :	2.37
Log Po/w (WLOGP) :	2.55
Log Po/w (MLOGP) :	2.07
Log Po/w (SILICOS-IT) :	2.29
Consensus Log Po/w :	2.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.8
Solubility :	2.04 mg/ml ; 0.0159 mol/l
Class :	Very soluble
Log S (Ali) :	-2.37
Solubility :	0.548 mg/ml ; 0.00428 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.59
Solubility :	0.332 mg/ml ; 0.00259 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.43

Signal Word:	Danger	Class:	3
Precautionary Statements:	P280	UN#:	1224
Hazard Statements:	H225-H312-H412	Packing Group:	Ⅲ
GHS Pictogram:

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