tert-Butyl (3-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)oxetan-3-yl)carbamate

Introduction

CAS No. :	1279090-25-3	MDL No. :	N/A
Formula :	C20H30BNO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YDEPXISEGWMULR-UHFFFAOYSA-N
M.W :	375.27	Pubchem ID :	68067328
Synonyms :

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.65
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	104.9
TPSA :	66.02 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.89
Log Po/w (WLOGP) :	2.63
Log Po/w (MLOGP) :	1.48
Log Po/w (SILICOS-IT) :	2.45
Consensus Log Po/w :	1.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.76
Solubility :	0.0658 mg/ml ; 0.000175 mol/l
Class :	Soluble
Log S (Ali) :	-3.94
Solubility :	0.0434 mg/ml ; 0.000116 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.45
Solubility :	0.00133 mg/ml ; 0.00000356 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.54

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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