tert-Butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-thioxanthen-2-ylcarbamate

Introduction

CAS No. :	587871-47-4	MDL No. :	MFCD30469041
Formula :	C24H30BNO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JFTIJPRKUGEPTR-UHFFFAOYSA-N
M.W :	439.38	Pubchem ID :	23574569
Synonyms :

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.46
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	126.74
TPSA :	82.09 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	5.54
Log Po/w (WLOGP) :	5.2
Log Po/w (MLOGP) :	3.72
Log Po/w (SILICOS-IT) :	4.09
Consensus Log Po/w :	3.71

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-6.01
Solubility :	0.000429 mg/ml ; 0.000000975 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.02
Solubility :	0.0000416 mg/ml ; 0.0000000946 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.73
Solubility :	0.00000813 mg/ml ; 0.0000000185 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.11

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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