1001907-59-0 (1-Methyl-1H-indazol-7-yl)boronic acid

Introduction

CAS No. :	1001907-59-0	MDL No. :	MFCD09870054
Formula :	C8H9BN2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	TWHUPAUNRIZSBL-UHFFFAOYSA-N
M.W :	175.98	Pubchem ID :	44118216
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 :	2.0
Molar Refractivity :	50.82
TPSA :	58.28 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) :	-7.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.47
Log Po/w (WLOGP) :	-0.75
Log Po/w (MLOGP) :	-0.28
Log Po/w (SILICOS-IT) :	-1.2
Consensus Log Po/w :	-0.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.67
Solubility :	3.73 mg/ml ; 0.0212 mol/l
Class :	Very soluble
Log S (Ali) :	-1.26
Solubility :	9.61 mg/ml ; 0.0546 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.36
Solubility :	7.66 mg/ml ; 0.0436 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.08

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338-P304+P340-P405-P501	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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