633335-81-6 1-(5-Bromo-6-fluoro-1H-indazol-1-yl)ethanone

Introduction

CAS No. :	633335-81-6	MDL No. :	MFCD17926217
Formula :	C9H6BrFN2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FHZJEEQHCPTPHK-UHFFFAOYSA-N
M.W :	257.06	Pubchem ID :	59694475
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.11
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	53.88
TPSA :	34.89 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.22
Log Po/w (XLOGP3) :	2.24
Log Po/w (WLOGP) :	3.02
Log Po/w (MLOGP) :	2.75
Log Po/w (SILICOS-IT) :	2.35
Consensus Log Po/w :	2.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.25
Solubility :	0.143 mg/ml ; 0.000556 mol/l
Class :	Soluble
Log S (Ali) :	-2.61
Solubility :	0.633 mg/ml ; 0.00246 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.56
Solubility :	0.0713 mg/ml ; 0.000277 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.96

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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