5-Fluoro-6-methoxy-1H-indazole

Introduction

CAS No. :	1082041-57-3	MDL No. :	MFCD11007884
Formula :	C8H7FN2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LRZOIHJWVOMLGA-UHFFFAOYSA-N
M.W :	166.15	Pubchem ID :	53399331
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	42.54
TPSA :	37.91 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) :	-6.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.25
Log Po/w (XLOGP3) :	1.62
Log Po/w (WLOGP) :	2.13
Log Po/w (MLOGP) :	1.27
Log Po/w (SILICOS-IT) :	2.4
Consensus Log Po/w :	1.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.38
Solubility :	0.693 mg/ml ; 0.00417 mol/l
Class :	Soluble
Log S (Ali) :	-2.03
Solubility :	1.56 mg/ml ; 0.00937 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.31
Solubility :	0.0814 mg/ml ; 0.00049 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.61

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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