2,2-Dihydroxy-1-(4-(piperidin-1-yl)phenyl)ethanone

Introduction

CAS No. :	93290-93-8	MDL No. :	MFCD05864639
Formula :	C13H17NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	235.28	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.46
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	68.41
TPSA :	60.77 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) :	-6.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.85
Log Po/w (XLOGP3) :	1.92
Log Po/w (WLOGP) :	0.79
Log Po/w (MLOGP) :	0.87
Log Po/w (SILICOS-IT) :	1.47
Consensus Log Po/w :	1.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.57
Solubility :	0.631 mg/ml ; 0.00268 mol/l
Class :	Soluble
Log S (Ali) :	-2.82
Solubility :	0.356 mg/ml ; 0.00151 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.98
Solubility :	2.49 mg/ml ; 0.0106 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.49

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

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