2-Iodoacetonitrile

Introduction

CAS No. :	624-75-9	MDL No. :	MFCD00001886
Formula :	C2H2IN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VODKOOOHHCAWFR-UHFFFAOYSA-N
M.W :	166.95	Pubchem ID :	69356
Synonyms :		Chemical Name :	2-Iodoacetonitrile

Physicochemical Properties

Num. heavy atoms :	4
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	24.44
TPSA :	23.79 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) :	-6.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.99
Log Po/w (XLOGP3) :	0.66
Log Po/w (WLOGP) :	0.94
Log Po/w (MLOGP) :	0.6
Log Po/w (SILICOS-IT) :	0.94
Consensus Log Po/w :	0.83

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.29
Solubility :	8.54 mg/ml ; 0.0512 mol/l
Class :	Very soluble
Log S (Ali) :	-0.74
Solubility :	30.7 mg/ml ; 0.184 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.31
Solubility :	8.12 mg/ml ; 0.0486 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.11

Signal Word:	Danger	Class:	8,6.1
Precautionary Statements:	P210-P264-P270-P280-P301+P310+P330-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P363-P370+P378-P403+P235-P405-P501	UN#:	2922
Hazard Statements:	H227-H301-H314	Packing Group:	Ⅱ
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