Benzo[c][1,2,5]oxadiazol-5-ylboronic acid

Introduction

CAS No. :	426268-09-9	MDL No. :	MFCD07186239
Formula :	C6H5BN2O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CHYMBQMSEFLESI-UHFFFAOYSA-N
M.W :	163.93	Pubchem ID :	4672597
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	41.63
TPSA :	79.38 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) :	-7.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.08
Log Po/w (WLOGP) :	-1.1
Log Po/w (MLOGP) :	-0.71
Log Po/w (SILICOS-IT) :	-1.15
Consensus Log Po/w :	-0.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.4
Solubility :	6.59 mg/ml ; 0.0402 mol/l
Class :	Very soluble
Log S (Ali) :	-1.3
Solubility :	8.19 mg/ml ; 0.05 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.42
Solubility :	6.18 mg/ml ; 0.0377 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.75

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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