tert-Butyl 3-bromo-5-fluoro-1H-indazole-1-carboxylate

Introduction

CAS No. :	885271-57-8	MDL No. :	MFCD06739131
Formula :	C12H12BrFN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UNNULYRTIBIRPK-UHFFFAOYSA-N
M.W :	315.14	Pubchem ID :	44203206
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	69.59
TPSA :	44.12 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.16
Log Po/w (XLOGP3) :	3.97
Log Po/w (WLOGP) :	4.14
Log Po/w (MLOGP) :	3.66
Log Po/w (SILICOS-IT) :	2.63
Consensus Log Po/w :	3.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.47
Solubility :	0.0108 mg/ml ; 0.0000341 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.6
Solubility :	0.00796 mg/ml ; 0.0000253 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.1
Solubility :	0.0251 mg/ml ; 0.0000798 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.6

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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