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

Introduction

CAS No. :	1256360-63-0	MDL No. :	MFCD17015838
Formula :	C15H24BNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KUQCOTSTUVAICI-UHFFFAOYSA-N
M.W :	261.17	Pubchem ID :	53217352
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.6
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	81.84
TPSA :	30.49 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) :	-5.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.69
Log Po/w (WLOGP) :	2.62
Log Po/w (MLOGP) :	1.92
Log Po/w (SILICOS-IT) :	2.12
Consensus Log Po/w :	2.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.82
Solubility :	0.0396 mg/ml ; 0.000151 mol/l
Class :	Soluble
Log S (Ali) :	-4.02
Solubility :	0.0249 mg/ml ; 0.0000954 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.87
Solubility :	0.00349 mg/ml ; 0.0000134 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.96

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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