2-(3,5-Dichlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Introduction

CAS No. :	68716-51-8	MDL No. :	MFCD05863906
Formula :	C12H15BCl2O2	Boiling Point :	-
Linear Structure Formula :	C6H3Cl2BO2C2(CH3)4	InChI Key :	HKSNHZBPIBSVGI-UHFFFAOYSA-N
M.W :	272.96	Pubchem ID :	2758200
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	72.94
TPSA :	18.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.16
Log Po/w (WLOGP) :	3.29
Log Po/w (MLOGP) :	2.82
Log Po/w (SILICOS-IT) :	3.11
Consensus Log Po/w :	2.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.35
Solubility :	0.0122 mg/ml ; 0.0000448 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.26
Solubility :	0.0151 mg/ml ; 0.0000555 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.23
Solubility :	0.00161 mg/ml ; 0.00000592 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.92

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

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