1-Cyclopentylethanone

Introduction

CAS No. :	6004-60-0	MDL No. :	MFCD00060799
Formula :	C7H12O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LKENTYLPIUIMFG-UHFFFAOYSA-N
M.W :	112.17	Pubchem ID :	22326
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	33.85
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) :	-5.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.85
Log Po/w (XLOGP3) :	1.49
Log Po/w (WLOGP) :	1.77
Log Po/w (MLOGP) :	1.35
Log Po/w (SILICOS-IT) :	2.0
Consensus Log Po/w :	1.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.41
Solubility :	4.38 mg/ml ; 0.0391 mol/l
Class :	Very soluble
Log S (Ali) :	-1.46
Solubility :	3.93 mg/ml ; 0.035 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.31
Solubility :	5.46 mg/ml ; 0.0486 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.44

Signal Word:	Danger	Class:	3
Precautionary Statements:	P501-P210-P233-P370+P378-P303+P361+P353-P403+P235	UN#:	1224
Hazard Statements:	H225	Packing Group:	Ⅱ
GHS Pictogram:

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