(2-Fluoropyridin-3-yl)(3-hydroxypiperidin-1-yl)methanone

Introduction

CAS No. :	1065484-91-4	MDL No. :	MFCD10698969
Formula :	C11H13FN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZFCSTUJFJZSDMK-UHFFFAOYSA-N
M.W :	224.23	Pubchem ID :	45786431
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	59.48
TPSA :	53.43 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) :	-7.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.81
Log Po/w (XLOGP3) :	0.62
Log Po/w (WLOGP) :	0.86
Log Po/w (MLOGP) :	0.73
Log Po/w (SILICOS-IT) :	1.37
Consensus Log Po/w :	1.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.77
Solubility :	3.84 mg/ml ; 0.0171 mol/l
Class :	Very soluble
Log S (Ali) :	-1.32
Solubility :	10.8 mg/ml ; 0.0482 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.18
Solubility :	1.48 mg/ml ; 0.00662 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.32

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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