363166-79-4 2,6-Diisopropylphenylboronic Acid

Introduction

CAS No. :	363166-79-4	MDL No. :	MFCD16876786
Formula :	C12H19BO2	Boiling Point :	-
Linear Structure Formula :	((C3H7)2(C6H3))B(OH)2	InChI Key :	UPXGMXMTUMCLGD-UHFFFAOYSA-N
M.W :	206.09	Pubchem ID :	25139608
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	65.43
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) :	-5.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.08
Log Po/w (WLOGP) :	1.61
Log Po/w (MLOGP) :	2.14
Log Po/w (SILICOS-IT) :	1.26
Consensus Log Po/w :	1.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.16
Solubility :	0.144 mg/ml ; 0.000698 mol/l
Class :	Soluble
Log S (Ali) :	-3.6
Solubility :	0.0521 mg/ml ; 0.000253 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.94
Solubility :	0.237 mg/ml ; 0.00115 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.89

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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