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

Introduction

CAS No. :	873663-50-4	MDL No. :	MFCD22494032
Formula :	C12H19BN2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YIPXXWWEXMOZPZ-UHFFFAOYSA-N
M.W :	234.10	Pubchem ID :	66617788
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	71.73
TPSA :	70.5 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.55
Log Po/w (WLOGP) :	1.17
Log Po/w (MLOGP) :	0.55
Log Po/w (SILICOS-IT) :	0.39
Consensus Log Po/w :	0.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.46
Solubility :	0.806 mg/ml ; 0.00344 mol/l
Class :	Soluble
Log S (Ali) :	-2.64
Solubility :	0.536 mg/ml ; 0.00229 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.29
Solubility :	0.121 mg/ml ; 0.000518 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.96

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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