3,3-Dimethylbenzo[c][1,2]oxaborol-1(3H)-ol

Introduction

CAS No. :	221352-10-9	MDL No. :	MFCD13180474
Formula :	C9H11BO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XPHBVPSNNPMQPE-UHFFFAOYSA-N
M.W :	161.99	Pubchem ID :	44228974
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.54
TPSA :	29.46 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) :	-6.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.53
Log Po/w (WLOGP) :	0.53
Log Po/w (MLOGP) :	0.87
Log Po/w (SILICOS-IT) :	0.72
Consensus Log Po/w :	0.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.18
Solubility :	1.07 mg/ml ; 0.00663 mol/l
Class :	Soluble
Log S (Ali) :	-1.76
Solubility :	2.83 mg/ml ; 0.0175 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.63
Solubility :	0.382 mg/ml ; 0.00236 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.85

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

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