3-Ethylphenylboronic acid

Introduction

CAS No. :	90555-65-0	MDL No. :	MFCD06657721
Formula :	C8H11BO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JIMVRUCDZGFJRE-UHFFFAOYSA-N
M.W :	149.98	Pubchem ID :	16427138
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	46.04
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) :	-6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.62
Log Po/w (WLOGP) :	-0.07
Log Po/w (MLOGP) :	0.94
Log Po/w (SILICOS-IT) :	0.02
Consensus Log Po/w :	0.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.06
Solubility :	1.3 mg/ml ; 0.00867 mol/l
Class :	Soluble
Log S (Ali) :	-2.08
Solubility :	1.24 mg/ml ; 0.00828 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.06
Solubility :	1.3 mg/ml ; 0.00869 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.55

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

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