6-Bromo-1-isopropyl-1H-indazole-4-carboxylic acid

Introduction

CAS No. :	1346702-54-2	MDL No. :	MFCD26407123
Formula :	C11H11BrN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ALIFNHAOTSEACG-UHFFFAOYSA-N
M.W :	283.12	Pubchem ID :	67465443
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.27
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	65.27
TPSA :	55.12 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) :	-6.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.11
Log Po/w (XLOGP3) :	2.49
Log Po/w (WLOGP) :	3.08
Log Po/w (MLOGP) :	2.32
Log Po/w (SILICOS-IT) :	1.97
Consensus Log Po/w :	2.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.45
Solubility :	0.101 mg/ml ; 0.000356 mol/l
Class :	Soluble
Log S (Ali) :	-3.29
Solubility :	0.144 mg/ml ; 0.00051 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.13
Solubility :	0.209 mg/ml ; 0.00074 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.94

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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