4-Methoxy-N-(4-methoxyphenyl)-N-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)aniline

Introduction

CAS No. :	875667-84-8	MDL No. :	MFCD28556922
Formula :	C26H30BNO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MARLZALFJNQDEJ-UHFFFAOYSA-N
M.W :	431.33	Pubchem ID :	71231237
Synonyms :

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.31
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	130.59
TPSA :	40.16 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) :	-4.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	6.09
Log Po/w (WLOGP) :	5.47
Log Po/w (MLOGP) :	3.29
Log Po/w (SILICOS-IT) :	3.78
Consensus Log Po/w :	3.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.37
Solubility :	0.000183 mg/ml ; 0.000000425 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.71
Solubility :	0.0000833 mg/ml ; 0.000000193 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.52
Solubility :	0.00000132 mg/ml ; 0.000000003 mol/l
Class :	Poorly soluble

Medicinal Chemistry

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

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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