1973503-49-9 5,7-Dibromo-6-methyl-1-((2-(trimethylsilyl)ethoxy)methyl)-1H-indazole

Introduction

CAS No. :	1973503-49-9	MDL No. :	MFCD30342443
Formula :	C14H20Br2N2OSi	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XUGKFCOKYIOFNE-UHFFFAOYSA-N
M.W :	420.21	Pubchem ID :	121596117
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
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 :	94.35
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) :	-5.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.6
Log Po/w (XLOGP3) :	5.39
Log Po/w (WLOGP) :	5.03
Log Po/w (MLOGP) :	3.99
Log Po/w (SILICOS-IT) :	3.1
Consensus Log Po/w :	4.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.84
Solubility :	0.000602 mg/ml ; 0.00000143 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.71
Solubility :	0.000815 mg/ml ; 0.00000194 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.3
Solubility :	0.00021 mg/ml ; 0.0000005 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.08

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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