2-Cyanoisonicotinic acid

Introduction

CAS No. :	161233-97-2	MDL No. :	MFCD03411729
Formula :	C7H4N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MPSVJNPESHZCIB-UHFFFAOYSA-N
M.W :	148.12	Pubchem ID :	2762513
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	35.91
TPSA :	73.98 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) :	-6.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.74
Log Po/w (XLOGP3) :	0.43
Log Po/w (WLOGP) :	0.65
Log Po/w (MLOGP) :	-1.72
Log Po/w (SILICOS-IT) :	0.69
Consensus Log Po/w :	0.16

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.37
Solubility :	6.36 mg/ml ; 0.043 mol/l
Class :	Very soluble
Log S (Ali) :	-1.55
Solubility :	4.17 mg/ml ; 0.0281 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.46
Solubility :	5.09 mg/ml ; 0.0344 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.66

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