2-([1,1'-Biphenyl]-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Introduction

CAS No. :	912844-88-3	MDL No. :	MFCD18452169
Formula :	C18H21BO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UUMDSELMDKINPL-UHFFFAOYSA-N
M.W :	280.17	Pubchem ID :	17942655
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	88.35
TPSA :	18.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.53
Log Po/w (WLOGP) :	3.65
Log Po/w (MLOGP) :	3.01
Log Po/w (SILICOS-IT) :	3.46
Consensus Log Po/w :	2.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.72
Solubility :	0.00532 mg/ml ; 0.000019 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.64
Solubility :	0.00642 mg/ml ; 0.0000229 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.51
Solubility :	0.0000866 mg/ml ; 0.000000309 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.22

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

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