459133-66-5 5-Bromo-3-iodo-1H-indazole

Introduction

CAS No. :	459133-66-5	MDL No. :	MFCD07781637
Formula :	C7H4BrIN2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IBFAYUXCRDDBRD-UHFFFAOYSA-N
M.W :	322.93	Pubchem ID :	23156224
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 :	56.51
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) :	-6.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.65
Log Po/w (XLOGP3) :	2.93
Log Po/w (WLOGP) :	2.93
Log Po/w (MLOGP) :	3.03
Log Po/w (SILICOS-IT) :	3.67
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) :	-4.29
Solubility :	0.0164 mg/ml ; 0.0000509 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.19
Solubility :	0.207 mg/ml ; 0.00064 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.69
Solubility :	0.00659 mg/ml ; 0.0000204 mol/l
Class :	Moderately soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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