201733-56-4|5,5,5',5'-Tetramethyl-2,2'-bi(1,3,2-dioxaborinane)

Introduction

CAS No. :	201733-56-4	MDL No. :	MFCD02093062
Formula :	C10H20B2O4	Boiling Point :	No data available
Linear Structure Formula :	(BO2C2H4C(CH3)2)2	InChI Key :	MDNDJMCSXOXBFZ-UHFFFAOYSA-N
M.W :	225.89	Pubchem ID :	2734316
Synonyms :		Chemical Name :	5,5,5',5'-Tetramethyl-2,2'-bi(1,3,2-dioxaborinane)

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	63.4
TPSA :	36.92 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.18
Log Po/w (WLOGP) :	1.19
Log Po/w (MLOGP) :	-0.21
Log Po/w (SILICOS-IT) :	-0.36
Consensus Log Po/w :	0.56

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.55
Solubility :	0.64 mg/ml ; 0.00283 mol/l
Class :	Soluble
Log S (Ali) :	-2.59
Solubility :	0.582 mg/ml ; 0.00258 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.12
Solubility :	1.72 mg/ml ; 0.00762 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.42

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

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