2-(4-Chloro-2-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Introduction

CAS No. :	1030832-75-7	MDL No. :	MFCD18729895
Formula :	C13H18BClO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZIJGXUGXNRWECN-UHFFFAOYSA-N
M.W :	252.54	Pubchem ID :	56776825
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.54
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	72.89
TPSA :	18.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.9
Log Po/w (WLOGP) :	2.95
Log Po/w (MLOGP) :	2.55
Log Po/w (SILICOS-IT) :	2.96
Consensus Log Po/w :	2.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.06
Solubility :	0.0221 mg/ml ; 0.0000875 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.99
Solubility :	0.0261 mg/ml ; 0.000103 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.0
Solubility :	0.0025 mg/ml ; 0.00000991 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.88

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

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