934365-16-9 4,7-Bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c][1,2,5]thiadiazole

Introduction

CAS No. :	934365-16-9	MDL No. :	MFCD11656086
Formula :	C18H26B2N2O4S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DHWADSHFLSDMBJ-UHFFFAOYSA-N
M.W :	388.10	Pubchem ID :	46739758
Synonyms :

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.67
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	110.37
TPSA :	90.94 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.76
Log Po/w (WLOGP) :	2.29
Log Po/w (MLOGP) :	0.66
Log Po/w (SILICOS-IT) :	2.39
Consensus Log Po/w :	1.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.73
Solubility :	0.00723 mg/ml ; 0.0000186 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.36
Solubility :	0.00168 mg/ml ; 0.00000434 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.73
Solubility :	0.000726 mg/ml ; 0.00000187 mol/l
Class :	Moderately 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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