3,5-Dimethylisonicotinonitrile

Introduction

CAS No. :	7584-08-9	MDL No. :	MFCD11052634
Formula :	C8H8N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	132.16	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	38.88
TPSA :	36.68 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 :	No
Log Kp (skin permeation) :	-6.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.87
Log Po/w (XLOGP3) :	1.3
Log Po/w (WLOGP) :	1.57
Log Po/w (MLOGP) :	0.46
Log Po/w (SILICOS-IT) :	2.22
Consensus Log Po/w :	1.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.92
Solubility :	1.58 mg/ml ; 0.012 mol/l
Class :	Very soluble
Log S (Ali) :	-1.67
Solubility :	2.82 mg/ml ; 0.0214 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.85
Solubility :	0.187 mg/ml ; 0.00141 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.51

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P330-P233-P264-P280-P312-P270-P260-P337+P313-P305+P351+P338-P362-P403+P233-P261-P271-P405-P332+P313-P321-P304+P340	UN#:	2811
Hazard Statements:	H301-H335-H319-H315	Packing Group:	Ⅲ
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