5-Nitro-2-(piperidin-1-yl)benzonitrile

Introduction

CAS No. :	32188-75-3	MDL No. :	MFCD05365582
Formula :	C12H13N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AFQKJSKHZCXGLQ-UHFFFAOYSA-N
M.W :	231.25	Pubchem ID :	4811199
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	69.43
TPSA :	72.85 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.84
Log Po/w (XLOGP3) :	2.44
Log Po/w (WLOGP) :	2.08
Log Po/w (MLOGP) :	0.83
Log Po/w (SILICOS-IT) :	0.31
Consensus Log Po/w :	1.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.94
Solubility :	0.265 mg/ml ; 0.00115 mol/l
Class :	Soluble
Log S (Ali) :	-3.61
Solubility :	0.0564 mg/ml ; 0.000244 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.6
Solubility :	0.586 mg/ml ; 0.00254 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.11

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	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