89641-21-4 Benzene-1,3,5-triyltriboronic acid

Introduction

CAS No. :	89641-21-4	MDL No. :	MFCD20275289
Formula :	C6H9B3O6	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NAIUYXOLMQYLIG-UHFFFAOYSA-N
M.W :	209.57	Pubchem ID :	18533253
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	6.0
Molar Refractivity :	55.92
TPSA :	121.38 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-8.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-1.37
Log Po/w (WLOGP) :	-5.27
Log Po/w (MLOGP) :	-3.12
Log Po/w (SILICOS-IT) :	-5.69
Consensus Log Po/w :	-3.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.37
Solubility :	88.5 mg/ml ; 0.422 mol/l
Class :	Very soluble
Log S (Ali) :	-0.68
Solubility :	43.9 mg/ml ; 0.21 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.92
Solubility :	1760.0 mg/ml ; 8.38 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.14

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

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