2,5-Diiodobenzonitrile

Introduction

CAS No. :	79887-24-4	MDL No. :	MFCD00463830
Formula :	C7H3I2N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SXOHPRPFFZRIJO-UHFFFAOYSA-N
M.W :	354.91	Pubchem ID :	3831471
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	56.59
TPSA :	23.79 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.17
Log Po/w (XLOGP3) :	2.94
Log Po/w (WLOGP) :	2.77
Log Po/w (MLOGP) :	3.23
Log Po/w (SILICOS-IT) :	3.73
Consensus Log Po/w :	2.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.34
Solubility :	0.0163 mg/ml ; 0.0000461 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.1
Solubility :	0.281 mg/ml ; 0.000791 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.34
Solubility :	0.0162 mg/ml ; 0.0000457 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.21

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:

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