2-(4-Iodophenyl)acetonitrile

Introduction

CAS No. :	51628-12-7	MDL No. :	MFCD00060306
Formula :	C8H6IN	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PNXWQTYSBFGIFD-UHFFFAOYSA-N
M.W :	243.04	Pubchem ID :	142866
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	48.68
TPSA :	23.79 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.87
Log Po/w (XLOGP3) :	1.96
Log Po/w (WLOGP) :	2.36
Log Po/w (MLOGP) :	2.67
Log Po/w (SILICOS-IT) :	3.1
Consensus Log Po/w :	2.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.96
Solubility :	0.267 mg/ml ; 0.0011 mol/l
Class :	Soluble
Log S (Ali) :	-2.08
Solubility :	2.0 mg/ml ; 0.00823 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.84
Solubility :	0.0348 mg/ml ; 0.000143 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.64

Signal Word:	Warning	Class:
Precautionary Statements:	P280	UN#:
Hazard Statements:	H302-H317	Packing Group:
GHS Pictogram:

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