1-Boc-5-Bromo-3-iodo-1H-indazole

Introduction

CAS No. :	459133-68-7	MDL No. :	MFCD09056828
Formula :	C12H12BrIN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RUXGCTDRNQBDSV-UHFFFAOYSA-N
M.W :	423.04	Pubchem ID :	53439660
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	82.35
TPSA :	44.12 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.39
Log Po/w (XLOGP3) :	4.22
Log Po/w (WLOGP) :	4.19
Log Po/w (MLOGP) :	4.04
Log Po/w (SILICOS-IT) :	3.18
Consensus Log Po/w :	3.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.29
Solubility :	0.00215 mg/ml ; 0.00000509 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.86
Solubility :	0.00588 mg/ml ; 0.0000139 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.69
Solubility :	0.00868 mg/ml ; 0.0000205 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.86

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P270-P271-P280-P302+P352-P304+P340-P310-P330-P361-P403+P233-P405-P501	UN#:	2811
Hazard Statements:	H301-H311-H331	Packing Group:	Ⅲ
GHS Pictogram:

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