4-Propylcyclohexanone

Introduction

CAS No. :	40649-36-3	MDL No. :	MFCD00058690
Formula :	C9H16O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NQEDLIZOPMNZMC-UHFFFAOYSA-N
M.W :	140.22	Pubchem ID :	142482
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.89
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	43.46
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) :	-5.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.18
Log Po/w (XLOGP3) :	2.46
Log Po/w (WLOGP) :	2.55
Log Po/w (MLOGP) :	2.0
Log Po/w (SILICOS-IT) :	2.76
Consensus Log Po/w :	2.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.13
Solubility :	1.05 mg/ml ; 0.00746 mol/l
Class :	Soluble
Log S (Ali) :	-2.46
Solubility :	0.484 mg/ml ; 0.00345 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.38
Solubility :	0.591 mg/ml ; 0.00422 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.61

Signal Word:	Warning	Class:
Precautionary Statements:	P210-P273-P280	UN#:
Hazard Statements:	H227-H315-H412	Packing Group:
GHS Pictogram:

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