(3-(Di-p-tolylamino)phenyl)boronic acid

Introduction

CAS No. :	1162753-18-5	MDL No. :	N/A
Formula :	C20H20BNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CISBNIQSSKGQSN-UHFFFAOYSA-N
M.W :	317.19	Pubchem ID :	138113052
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.1
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	100.88
TPSA :	43.7 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.79
Log Po/w (WLOGP) :	3.45
Log Po/w (MLOGP) :	3.55
Log Po/w (SILICOS-IT) :	2.12
Consensus Log Po/w :	2.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.12
Solubility :	0.00243 mg/ml ; 0.00000767 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.44
Solubility :	0.00115 mg/ml ; 0.00000364 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.41
Solubility :	0.000122 mg/ml ; 0.000000385 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.7

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

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