Bicyclo[4.2.0]octa-1,3,5-trien-3-ylboronic acid

Introduction

CAS No. :	195730-31-5	MDL No. :	MFCD09842340
Formula :	C8H9BO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	-
M.W :	147.97	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	44.09
TPSA :	40.46 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) :	-7.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.22
Log Po/w (WLOGP) :	-0.53
Log Po/w (MLOGP) :	0.55
Log Po/w (SILICOS-IT) :	0.2
Consensus Log Po/w :	0.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.23
Solubility :	8.64 mg/ml ; 0.0584 mol/l
Class :	Very soluble
Log S (Ali) :	-0.63
Solubility :	34.8 mg/ml ; 0.235 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.82
Solubility :	2.25 mg/ml ; 0.0152 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.99

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

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