Cyclopropylboronic acid

Introduction

CAS No. :	411235-57-9	MDL No. :	MFCD04038750
Formula :	C3H7BO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WLVKDFJTYKELLQ-UHFFFAOYSA-N
M.W :	85.90	Pubchem ID :	2760897
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
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 :	23.56
TPSA :	40.46 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 :	Yes
Log Kp (skin permeation) :	-6.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.09
Log Po/w (WLOGP) :	-0.44
Log Po/w (MLOGP) :	-1.03
Log Po/w (SILICOS-IT) :	-1.32
Consensus Log Po/w :	-0.58

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.25
Solubility :	48.3 mg/ml ; 0.563 mol/l
Class :	Very soluble
Log S (Ali) :	-0.31
Solubility :	42.3 mg/ml ; 0.493 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.74
Solubility :	468.0 mg/ml ; 5.45 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.49

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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