3-Methyl-1H-indazole-6-boronic Acid

Introduction

CAS No. :	1245816-26-5	MDL No. :	MFCD11044596
Formula :	C8H9BN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BILMNHWUQJFDED-UHFFFAOYSA-N
M.W :	175.98	Pubchem ID :	44119234
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	50.89
TPSA :	69.14 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.86
Log Po/w (WLOGP) :	-0.45
Log Po/w (MLOGP) :	-0.28
Log Po/w (SILICOS-IT) :	-0.15
Consensus Log Po/w :	0.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.92
Solubility :	2.12 mg/ml ; 0.012 mol/l
Class :	Very soluble
Log S (Ali) :	-1.9
Solubility :	2.24 mg/ml ; 0.0127 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.19
Solubility :	1.15 mg/ml ; 0.00652 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.88

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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