4-Isopropoxy-3-methylphenylboronic acid

Introduction

CAS No. :	850568-09-1	MDL No. :	MFCD06659871
Formula :	C10H15BO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XRGBZDZYYQVOJZ-UHFFFAOYSA-N
M.W :	194.04	Pubchem ID :	23005368
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	57.34
TPSA :	49.69 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) :	-6.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.96
Log Po/w (WLOGP) :	0.46
Log Po/w (MLOGP) :	0.95
Log Po/w (SILICOS-IT) :	0.24
Consensus Log Po/w :	0.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.4
Solubility :	0.778 mg/ml ; 0.00401 mol/l
Class :	Soluble
Log S (Ali) :	-2.63
Solubility :	0.456 mg/ml ; 0.00235 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.24
Solubility :	1.11 mg/ml ; 0.00573 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.8

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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