4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

Introduction

CAS No. :	214360-73-3	MDL No. :	MFCD02093721
Formula :	C12H18BNO2	Boiling Point :	-
Linear Structure Formula :	(CH3)4C2BO2C6H4NH2	InChI Key :	ZANPJXNYBVVNSD-UHFFFAOYSA-N
M.W :	219.09	Pubchem ID :	2734620
Synonyms :	4-(4,4,5,5-Tetramethyl-1,3,2-dioxaboran-2yl)aniline	Chemical Name :	4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	67.32
TPSA :	44.48 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.23
Log Po/w (WLOGP) :	1.58
Log Po/w (MLOGP) :	1.13
Log Po/w (SILICOS-IT) :	1.12
Consensus Log Po/w :	1.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.81
Solubility :	0.336 mg/ml ; 0.00153 mol/l
Class :	Soluble
Log S (Ali) :	-2.8
Solubility :	0.348 mg/ml ; 0.00159 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.65
Solubility :	0.0496 mg/ml ; 0.000226 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.75

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

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