Benzo[c][1,2]oxaborole-1,6(3H)-diol

Introduction

CAS No. :	1196473-37-6	MDL No. :	MFCD22200367
Formula :	C7H7BO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VVRHWLMUVDGIJJ-UHFFFAOYSA-N
M.W :	149.94	Pubchem ID :	52919291
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.14
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	40.74
TPSA :	49.69 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.45
Log Po/w (WLOGP) :	0.76
Log Po/w (MLOGP) :	-0.66
Log Po/w (SILICOS-IT) :	-1.37
Consensus Log Po/w :	-0.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.05
Solubility :	13.3 mg/ml ; 0.0885 mol/l
Class :	Very soluble
Log S (Ali) :	-1.06
Solubility :	13.0 mg/ml ; 0.0868 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.77
Solubility :	873.0 mg/ml ; 5.82 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.03

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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