4-Oxopiperidine-3-carbonitrile hydrochloride

Introduction

CAS No. :	1373253-28-1	MDL No. :	MFCD16251150
Formula :	C6H9ClN2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FVYQXGXHUIVIRE-UHFFFAOYSA-N
M.W :	160.60	Pubchem ID :	56965777
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	42.47
TPSA :	52.89 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 :	Yes
Log Kp (skin permeation) :	-7.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.04
Log Po/w (WLOGP) :	0.11
Log Po/w (MLOGP) :	-0.57
Log Po/w (SILICOS-IT) :	0.74
Consensus Log Po/w :	0.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.86
Solubility :	22.1 mg/ml ; 0.138 mol/l
Class :	Very soluble
Log S (Ali) :	-0.7
Solubility :	31.8 mg/ml ; 0.198 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.02
Solubility :	15.3 mg/ml ; 0.0955 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.93

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:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine