N,N-Diphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

Introduction

CAS No. :	267221-88-5	MDL No. :	MFCD13195770
Formula :	C24H26BNO2	Boiling Point :	No data available
Linear Structure Formula :	(C6H5)2NC6H4BO2C2(CH3)4	InChI Key :	VKSWIFGDKIEVFZ-UHFFFAOYSA-N
M.W :	371.28	Pubchem ID :	11639307
Synonyms :

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.25
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	117.6
TPSA :	21.7 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 :	Yes
Log Kp (skin permeation) :	-4.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	6.15
Log Po/w (WLOGP) :	5.46
Log Po/w (MLOGP) :	4.03
Log Po/w (SILICOS-IT) :	3.66
Consensus Log Po/w :	3.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.23
Solubility :	0.00022 mg/ml ; 0.000000591 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.39
Solubility :	0.000152 mg/ml ; 0.000000409 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.31
Solubility :	0.00000181 mg/ml ; 0.0000000049 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.67

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

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