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

Introduction

CAS No. :	884507-39-5	MDL No. :	MFCD08690299
Formula :	C17H26BNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AGSIDMRVRGPBIE-UHFFFAOYSA-N
M.W :	287.20	Pubchem ID :	18525868
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.65
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	91.81
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) :	-5.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.23
Log Po/w (WLOGP) :	2.05
Log Po/w (MLOGP) :	2.15
Log Po/w (SILICOS-IT) :	2.58
Consensus Log Po/w :	2.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.67
Solubility :	0.0615 mg/ml ; 0.000214 mol/l
Class :	Soluble
Log S (Ali) :	-3.36
Solubility :	0.126 mg/ml ; 0.000438 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.84
Solubility :	0.00414 mg/ml ; 0.0000144 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.84

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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