Decan-2-one

Introduction

CAS No. :	693-54-9	MDL No. :	MFCD00009571
Formula :	C10H20O	Boiling Point :	-
Linear Structure Formula :	CH3C(O)(CH2)7CH3	InChI Key :	ZAJNGDIORYACQU-UHFFFAOYSA-N
M.W :	156.27	Pubchem ID :	12741
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.9
Num. rotatable bonds :	7
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) :	-4.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.79
Log Po/w (XLOGP3) :	3.73
Log Po/w (WLOGP) :	3.33
Log Po/w (MLOGP) :	2.7
Log Po/w (SILICOS-IT) :	3.17
Consensus Log Po/w :	3.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.7
Solubility :	0.314 mg/ml ; 0.00201 mol/l
Class :	Soluble
Log S (Ali) :	-3.78
Solubility :	0.0259 mg/ml ; 0.000166 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.42
Solubility :	0.0591 mg/ml ; 0.000378 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.62

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H312-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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