3,6-Diiodo-1H-indazole

Introduction

CAS No. :	319472-78-1	MDL No. :	MFCD07781613
Formula :	C7H4I2N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XHVJIWVECAQYNF-UHFFFAOYSA-N
M.W :	369.93	Pubchem ID :	21877351
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	61.53
TPSA :	28.68 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) :	-6.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.41
Log Po/w (XLOGP3) :	2.89
Log Po/w (WLOGP) :	2.77
Log Po/w (MLOGP) :	3.17
Log Po/w (SILICOS-IT) :	3.96
Consensus Log Po/w :	2.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.56
Solubility :	0.0102 mg/ml ; 0.0000276 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.15
Solubility :	0.26 mg/ml ; 0.000704 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.76
Solubility :	0.00647 mg/ml ; 0.0000175 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.14

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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