Methyl 7-fluoro-1H-indazole-3-carboxylate

Introduction

CAS No. :	932041-13-9	MDL No. :	MFCD16170462
Formula :	C9H7FN2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ILIKHLPMOCBIRX-UHFFFAOYSA-N
M.W :	194.16	Pubchem ID :	51342048
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.11
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	47.33
TPSA :	54.98 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) :	-6.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.61
Log Po/w (XLOGP3) :	1.84
Log Po/w (WLOGP) :	1.91
Log Po/w (MLOGP) :	1.46
Log Po/w (SILICOS-IT) :	2.25
Consensus Log Po/w :	1.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.55
Solubility :	0.551 mg/ml ; 0.00284 mol/l
Class :	Soluble
Log S (Ali) :	-2.62
Solubility :	0.471 mg/ml ; 0.00243 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.27
Solubility :	0.104 mg/ml ; 0.000537 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.96

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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