1-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)pyrrolidine

Introduction

CAS No. :	852227-90-8	MDL No. :	MFCD08060504
Formula :	C16H24BNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DWJNNJSONWFVBT-UHFFFAOYSA-N
M.W :	273.18	Pubchem ID :	18525715
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.62
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	87.56
TPSA :	21.7 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) :	-5.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.52
Log Po/w (WLOGP) :	2.21
Log Po/w (MLOGP) :	2.17
Log Po/w (SILICOS-IT) :	2.21
Consensus Log Po/w :	2.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.84
Solubility :	0.0394 mg/ml ; 0.000144 mol/l
Class :	Soluble
Log S (Ali) :	-3.66
Solubility :	0.0598 mg/ml ; 0.000219 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.44
Solubility :	0.0099 mg/ml ; 0.0000362 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.87

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

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