1226985-36-9 6-Bromo-1-methyl-1H-indazol-3(2H)-one

Introduction

CAS No. :	1226985-36-9	MDL No. :	MFCD27993368
Formula :	C8H7BrN2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PPLRAKUKHIHHFP-UHFFFAOYSA-N
M.W :	227.06	Pubchem ID :	58042216
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.12
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	51.52
TPSA :	37.79 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) :	1.75
Log Po/w (XLOGP3) :	1.98
Log Po/w (WLOGP) :	1.63
Log Po/w (MLOGP) :	2.31
Log Po/w (SILICOS-IT) :	2.22
Consensus Log Po/w :	1.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.05
Solubility :	0.202 mg/ml ; 0.000891 mol/l
Class :	Soluble
Log S (Ali) :	-2.4
Solubility :	0.905 mg/ml ; 0.00399 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.24
Solubility :	0.131 mg/ml ; 0.000575 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.82

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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