(3-Bromo-5-isopropoxyphenyl)boronic acid

Introduction

CAS No. :	871125-81-4	MDL No. :	MFCD07784398
Formula :	C9H12BBrO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OYCQIPZXNTZLQQ-UHFFFAOYSA-N
M.W :	258.91	Pubchem ID :	16218060
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	60.07
TPSA :	49.69 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) :	-6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.29
Log Po/w (WLOGP) :	0.92
Log Po/w (MLOGP) :	1.37
Log Po/w (SILICOS-IT) :	0.44
Consensus Log Po/w :	1.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.01
Solubility :	0.255 mg/ml ; 0.000984 mol/l
Class :	Soluble
Log S (Ali) :	-2.97
Solubility :	0.277 mg/ml ; 0.00107 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.71
Solubility :	0.508 mg/ml ; 0.00196 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.38

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H315	Packing Group:	N/A
GHS Pictogram:

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