(3-Chloroprop-1-en-1-yl)boronic acid

Introduction

CAS No. :	215951-86-3	MDL No. :	MFCD01074546
Formula :	C3H6BClO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JMTGSXGIIONQHI-OWOJBTEDSA-N
M.W :	120.34	Pubchem ID :	6080110
Synonyms :		Chemical Name :	(3-Chloroprop-1-en-1-yl)boronic acid

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	29.99
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 :	No
Log Kp (skin permeation) :	-6.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.23
Log Po/w (WLOGP) :	-0.21
Log Po/w (MLOGP) :	-0.33
Log Po/w (SILICOS-IT) :	-1.14
Consensus Log Po/w :	-0.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.6
Solubility :	30.3 mg/ml ; 0.252 mol/l
Class :	Very soluble
Log S (Ali) :	-0.64
Solubility :	27.6 mg/ml ; 0.229 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.17
Solubility :	177.0 mg/ml ; 1.47 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.58

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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