Piperidine-4-carbonitrile hydrochloride

Introduction

CAS No. :	240401-22-3	MDL No. :	MFCD09037930
Formula :	C6H11ClN2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PKMPMUHWHIIFBJ-UHFFFAOYSA-N
M.W :	146.62	Pubchem ID :	22744637
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	42.27
TPSA :	35.82 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 :	Yes
Log Kp (skin permeation) :	-6.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.81
Log Po/w (WLOGP) :	0.93
Log Po/w (MLOGP) :	0.42
Log Po/w (SILICOS-IT) :	1.08
Consensus Log Po/w :	0.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.26
Solubility :	8.07 mg/ml ; 0.055 mol/l
Class :	Very soluble
Log S (Ali) :	-1.14
Solubility :	10.5 mg/ml ; 0.0718 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.11
Solubility :	11.3 mg/ml ; 0.0773 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.18

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P264-P270-P280-P301+P310+P330-P305+P351+P338-P337+P313-P405-P501	UN#:	2811
Hazard Statements:	H301-H319	Packing Group:	Ⅲ
GHS Pictogram:

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