3-Chloro-4-methylphenylboronic Acid

Introduction

CAS No. :	175883-63-3	MDL No. :	MFCD04039010
Formula :	C7H8BClO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YTJUYWRCAZWVSX-UHFFFAOYSA-N
M.W :	170.40	Pubchem ID :	3854610
Synonyms :		Chemical Name :	3-Chloro-4-methylphenylboronic Acid

Physicochemical Properties

Num. heavy atoms :	11
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 :	46.24
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) :	-6.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.82
Log Po/w (WLOGP) :	0.33
Log Po/w (MLOGP) :	1.21
Log Po/w (SILICOS-IT) :	0.34
Consensus Log Po/w :	0.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.38
Solubility :	0.709 mg/ml ; 0.00416 mol/l
Class :	Soluble
Log S (Ali) :	-2.29
Solubility :	0.875 mg/ml ; 0.00513 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.29
Solubility :	0.882 mg/ml ; 0.00518 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.6

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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