4,4,5,5-Tetramethyl-2-(3-(triphenylen-2-yl)phenyl)-1,3,2-dioxaborolane

Introduction

CAS No. :	1115639-92-3	MDL No. :	MFCD28130383
Formula :	C30H27BO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NZTBACVVLACPNL-UHFFFAOYSA-N
M.W :	430.35	Pubchem ID :	58489416
Synonyms :

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.2
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	140.87
TPSA :	18.46 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-3.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	7.49
Log Po/w (WLOGP) :	7.11
Log Po/w (MLOGP) :	4.98
Log Po/w (SILICOS-IT) :	6.52
Consensus Log Po/w :	5.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.63
Solubility :	0.00001 mg/ml ; 0.0000000233 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.71
Solubility :	0.00000837 mg/ml ; 0.0000000194 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-11.43
Solubility :	0.0000000016 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.9

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:
Hazard Statements:	H315-H319	Packing Group:
GHS Pictogram:

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