Pent-4-en-1-ylboronic acid

Introduction

CAS No. :	886747-03-1	MDL No. :	MFCD10567002
Formula :	C5H11BO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OYPOYNGGXOZFOZ-UHFFFAOYSA-N
M.W :	113.95	Pubchem ID :	11600667
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	34.81
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) :	-6.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.98
Log Po/w (WLOGP) :	0.43
Log Po/w (MLOGP) :	0.08
Log Po/w (SILICOS-IT) :	-1.0
Consensus Log Po/w :	0.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.9
Solubility :	14.3 mg/ml ; 0.126 mol/l
Class :	Very soluble
Log S (Ali) :	-1.42
Solubility :	4.35 mg/ml ; 0.0382 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.37
Solubility :	48.2 mg/ml ; 0.423 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.96

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

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