4-Chloro-2-formylphenylboronic acid

Introduction

CAS No. :	913835-76-4	MDL No. :	MFCD08689492
Formula :	C7H6BClO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BTQFQGHQBOWNAJ-UHFFFAOYSA-N
M.W :	184.39	Pubchem ID :	23730425
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	46.67
TPSA :	57.53 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) :	-6.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.92
Log Po/w (WLOGP) :	-0.17
Log Po/w (MLOGP) :	0.24
Log Po/w (SILICOS-IT) :	0.06
Consensus Log Po/w :	0.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.8
Solubility :	2.92 mg/ml ; 0.0158 mol/l
Class :	Very soluble
Log S (Ali) :	-1.71
Solubility :	3.56 mg/ml ; 0.0193 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.85
Solubility :	2.59 mg/ml ; 0.014 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.49

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

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