2-(Hydroxymethyl)cyclopentanone

Introduction

CAS No. :	20618-42-2	MDL No. :	MFCD22542676
Formula :	C6H10O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VUFAQJGFNIATIT-UHFFFAOYSA-N
M.W :	114.14	Pubchem ID :	11094575
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	30.2
TPSA :	37.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.25
Log Po/w (XLOGP3) :	0.3
Log Po/w (WLOGP) :	0.35
Log Po/w (MLOGP) :	0.07
Log Po/w (SILICOS-IT) :	1.21
Consensus Log Po/w :	0.64

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.67
Solubility :	24.4 mg/ml ; 0.213 mol/l
Class :	Very soluble
Log S (Ali) :	-0.65
Solubility :	25.8 mg/ml ; 0.226 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.7
Solubility :	22.8 mg/ml ; 0.2 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.81

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H317-H319	Packing Group:
GHS Pictogram:

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