4-(Pyridin-3-yl)piperidin-4-ol

Introduction

CAS No. :	50461-59-1	MDL No. :	MFCD04117758
Formula :	C10H14N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VVJAZRLYMFLGML-UHFFFAOYSA-N
M.W :	178.23	Pubchem ID :	4989167
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	54.08
TPSA :	45.15 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.52
Log Po/w (XLOGP3) :	-0.12
Log Po/w (WLOGP) :	0.16
Log Po/w (MLOGP) :	0.29
Log Po/w (SILICOS-IT) :	1.7
Consensus Log Po/w :	0.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.14
Solubility :	12.8 mg/ml ; 0.0716 mol/l
Class :	Very soluble
Log S (Ali) :	-0.37
Solubility :	75.2 mg/ml ; 0.422 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.88
Solubility :	0.237 mg/ml ; 0.00133 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.56

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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