3-(Pyrrolidino)phenylboronic acid

Introduction

CAS No. :	659731-18-7	MDL No. :	MFCD03095125
Formula :	C10H14BNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OADUVPSZJLNMCG-UHFFFAOYSA-N
M.W :	191.04	Pubchem ID :	4192669
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	60.91
TPSA :	43.7 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.44
Log Po/w (WLOGP) :	-0.41
Log Po/w (MLOGP) :	0.56
Log Po/w (SILICOS-IT) :	-0.32
Consensus Log Po/w :	0.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.12
Solubility :	1.46 mg/ml ; 0.00764 mol/l
Class :	Soluble
Log S (Ali) :	-1.96
Solubility :	2.08 mg/ml ; 0.0109 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.74
Solubility :	3.51 mg/ml ; 0.0184 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.71

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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