5-Bromo-6-chloro-3-iodo-1H-indazole

Introduction

CAS No. :	1956371-54-2	MDL No. :	MFCD29058874
Formula :	C7H3BrClIN2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QWGNJOVLFUGLHN-UHFFFAOYSA-N
M.W :	357.37	Pubchem ID :	118990116
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
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 :	61.52
TPSA :	28.68 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.8
Log Po/w (XLOGP3) :	3.56
Log Po/w (WLOGP) :	3.58
Log Po/w (MLOGP) :	3.58
Log Po/w (SILICOS-IT) :	4.29
Consensus Log Po/w :	3.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.85
Solubility :	0.00501 mg/ml ; 0.000014 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.85
Solubility :	0.0507 mg/ml ; 0.000142 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.28
Solubility :	0.00186 mg/ml ; 0.0000052 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.17

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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