Cyclopentylboronic acid

Introduction

CAS No. :	63076-51-7	MDL No. :	MFCD01074541
Formula :	C5H11BO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VTTDFSNKIMAQTB-UHFFFAOYSA-N
M.W :	113.95	Pubchem ID :	2734327
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	33.17
TPSA :	40.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.99
Log Po/w (WLOGP) :	0.4
Log Po/w (MLOGP) :	-0.16
Log Po/w (SILICOS-IT) :	-0.86
Consensus Log Po/w :	0.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.1
Solubility :	8.96 mg/ml ; 0.0787 mol/l
Class :	Very soluble
Log S (Ali) :	-1.43
Solubility :	4.25 mg/ml ; 0.0373 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.13
Solubility :	153.0 mg/ml ; 1.35 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.85

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

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