(2-Isopropylphenyl)boronic acid

Introduction

CAS No. :	89787-12-2	MDL No. :	MFCD03411937
Formula :	C9H13BO2	Boiling Point :	-
Linear Structure Formula :	((CH3)2CHC6H4)B(OH)2	InChI Key :	KTZUVUWIBZMHMC-UHFFFAOYSA-N
M.W :	164.01	Pubchem ID :	2773477
Synonyms :		Chemical Name :	(2-Isopropylphenyl)boronic acid

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	50.85
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) :	-5.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.95
Log Po/w (WLOGP) :	0.49
Log Po/w (MLOGP) :	1.26
Log Po/w (SILICOS-IT) :	0.19
Consensus Log Po/w :	0.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.32
Solubility :	0.779 mg/ml ; 0.00475 mol/l
Class :	Soluble
Log S (Ali) :	-2.42
Solubility :	0.617 mg/ml ; 0.00376 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.1
Solubility :	1.3 mg/ml ; 0.00791 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.54

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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