tert-Butyl 6-bromo-4-methoxy-1H-indazole-1-carboxylate

Introduction

CAS No. :	1169789-29-0	MDL No. :	MFCD23134666
Formula :	C13H15BrN2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GAADFSICYFVBNI-UHFFFAOYSA-N
M.W :	327.17	Pubchem ID :	59615298
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.38
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	76.13
TPSA :	53.35 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) :	-5.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.32
Log Po/w (XLOGP3) :	3.5
Log Po/w (WLOGP) :	3.59
Log Po/w (MLOGP) :	2.69
Log Po/w (SILICOS-IT) :	2.26
Consensus Log Po/w :	3.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.16
Solubility :	0.0226 mg/ml ; 0.0000692 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.3
Solubility :	0.0163 mg/ml ; 0.0000497 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.94
Solubility :	0.0376 mg/ml ; 0.000115 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.72

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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