6-Fluoro-1-methyl-1H-indazole-4-carboxylic acid

Introduction

CAS No. :	697739-07-4	MDL No. :	MFCD20645868
Formula :	C9H7FN2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OKPNNCCYWIRQFX-UHFFFAOYSA-N
M.W :	194.16	Pubchem ID :	69160127
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.11
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	47.91
TPSA :	55.12 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.19
Log Po/w (XLOGP3) :	1.6
Log Po/w (WLOGP) :	1.83
Log Po/w (MLOGP) :	1.46
Log Po/w (SILICOS-IT) :	1.19
Consensus Log Po/w :	1.45

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.46
Solubility :	0.671 mg/ml ; 0.00346 mol/l
Class :	Soluble
Log S (Ali) :	-2.37
Solubility :	0.83 mg/ml ; 0.00428 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.13
Solubility :	1.44 mg/ml ; 0.00743 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.73

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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