1-(2-Hydroxyethyl)piperidine-4-carbonitrile

Introduction

CAS No. :	21168-73-0	MDL No. :	MFCD18373979
Formula :	C8H14N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GDPPKOWXZGFJLI-UHFFFAOYSA-N
M.W :	154.21	Pubchem ID :	13823155
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.18
TPSA :	47.26 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) :	-7.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.67
Log Po/w (XLOGP3) :	-0.21
Log Po/w (WLOGP) :	-0.17
Log Po/w (MLOGP) :	-0.12
Log Po/w (SILICOS-IT) :	0.6
Consensus Log Po/w :	0.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.53
Solubility :	45.3 mg/ml ; 0.294 mol/l
Class :	Very soluble
Log S (Ali) :	-0.33
Solubility :	72.8 mg/ml ; 0.472 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.68
Solubility :	32.3 mg/ml ; 0.209 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.41

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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