7-Bromo-6-methyl-1-((2-(trimethylsilyl)ethoxy)methyl)-1H-indazole

Introduction

CAS No. :	1956386-57-4	MDL No. :	MFCD29075662
Formula :	C14H21BrN2OSi	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LTEFXOFWTSSNRJ-UHFFFAOYSA-N
M.W :	341.32	Pubchem ID :	117587680
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.5
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	86.65
TPSA :	27.05 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.49
Log Po/w (XLOGP3) :	4.7
Log Po/w (WLOGP) :	4.27
Log Po/w (MLOGP) :	3.36
Log Po/w (SILICOS-IT) :	2.4
Consensus Log Po/w :	3.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.94
Solubility :	0.00394 mg/ml ; 0.0000115 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.0
Solubility :	0.00344 mg/ml ; 0.0000101 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.51
Solubility :	0.00105 mg/ml ; 0.00000308 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.02

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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