3,6-Diiodopyridazine

Introduction

CAS No. :	20698-04-8	MDL No. :	MFCD01004249
Formula :	C4H2I2N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GCLHXKPPHRIJOE-UHFFFAOYSA-N
M.W :	331.88	Pubchem ID :	250383
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	47.47
TPSA :	25.78 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) :	-7.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.86
Log Po/w (XLOGP3) :	1.22
Log Po/w (WLOGP) :	1.69
Log Po/w (MLOGP) :	1.9
Log Po/w (SILICOS-IT) :	3.0
Consensus Log Po/w :	1.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.22
Solubility :	0.199 mg/ml ; 0.000601 mol/l
Class :	Soluble
Log S (Ali) :	-1.36
Solubility :	14.5 mg/ml ; 0.0438 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.52
Solubility :	0.0993 mg/ml ; 0.000299 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.42

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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