tert-Butyl 4-bromo-1H-indazole-5-carboxylate

Introduction

CAS No. :	1203662-37-6	MDL No. :	MFCD22572308
Formula :	C12H13BrN2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MCYAACAGIQVDMR-UHFFFAOYSA-N
M.W :	297.15	Pubchem ID :	58374314
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	69.53
TPSA :	54.98 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.13
Log Po/w (XLOGP3) :	3.08
Log Po/w (WLOGP) :	3.28
Log Po/w (MLOGP) :	2.59
Log Po/w (SILICOS-IT) :	3.24
Consensus Log Po/w :	2.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.82
Solubility :	0.0453 mg/ml ; 0.000153 mol/l
Class :	Soluble
Log S (Ali) :	-3.9
Solubility :	0.0372 mg/ml ; 0.000125 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.65
Solubility :	0.00661 mg/ml ; 0.0000222 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.03

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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