2,4-Diphenyl-6-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)-1,3,5-triazine

Introduction

CAS No. :	1219956-23-6	MDL No. :	MFCD29918901
Formula :	C27H26BN3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PVGOPEUJUVXCGN-UHFFFAOYSA-N
M.W :	435.33	Pubchem ID :	58340545
Synonyms :

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.22
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	132.61
TPSA :	57.13 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	5.95
Log Po/w (WLOGP) :	5.17
Log Po/w (MLOGP) :	3.55
Log Po/w (SILICOS-IT) :	4.86
Consensus Log Po/w :	3.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.56
Solubility :	0.000119 mg/ml ; 0.000000274 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.93
Solubility :	0.0000517 mg/ml ; 0.000000119 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-10.32
Solubility :	0.0000000209 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.79

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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