2-Methylphenylboronic acid

Introduction

CAS No. :	16419-60-6	MDL No. :	MFCD00093526
Formula :	C7H9BO2	Boiling Point :	-
Linear Structure Formula :	(HO)2BC6H4CH3	InChI Key :	NSJVYHOPHZMZPN-UHFFFAOYSA-N
M.W :	135.96	Pubchem ID :	2733267
Synonyms :		Chemical Name :	2-Methylphenylboronic acid

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	41.23
TPSA :	40.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.19
Log Po/w (WLOGP) :	-0.33
Log Po/w (MLOGP) :	0.61
Log Po/w (SILICOS-IT) :	-0.3
Consensus Log Po/w :	0.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.81
Solubility :	2.1 mg/ml ; 0.0155 mol/l
Class :	Very soluble
Log S (Ali) :	-1.64
Solubility :	3.15 mg/ml ; 0.0231 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.64
Solubility :	3.09 mg/ml ; 0.0227 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.27

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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