3-Bromo-5-nitro-1-trityl-1H-indazole

Introduction

CAS No. :	942189-39-1	MDL No. :	MFCD17169854
Formula :	C26H18BrN3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PDUHZXZECHMGLL-UHFFFAOYSA-N
M.W :	484.34	Pubchem ID :	58946443
Synonyms :

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	27
Fraction Csp3 :	0.04
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	130.86
TPSA :	63.64 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.62
Log Po/w (XLOGP3) :	7.2
Log Po/w (WLOGP) :	6.55
Log Po/w (MLOGP) :	5.81
Log Po/w (SILICOS-IT) :	3.82
Consensus Log Po/w :	5.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.67
Solubility :	0.0000103 mg/ml ; 0.0000000212 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.36
Solubility :	0.00000212 mg/ml ; 0.0000000044 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.76
Solubility :	0.0000000851 mg/ml ; 0.0000000002 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.54

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H320-H335	Packing Group:
GHS Pictogram:

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