2-(3-Chlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Introduction

CAS No. :	635305-47-4	MDL No. :	MFCD05663877
Formula :	C12H16BClO2	Boiling Point :	-
Linear Structure Formula :	ClC6H4B(OC(CH3)2C(CH3)2O)	InChI Key :	CHQKHVZXPNHWEA-UHFFFAOYSA-N
M.W :	238.52	Pubchem ID :	10037225
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	67.93
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) :	-5.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.54
Log Po/w (WLOGP) :	2.64
Log Po/w (MLOGP) :	2.28
Log Po/w (SILICOS-IT) :	2.47
Consensus Log Po/w :	2.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.76
Solubility :	0.0414 mg/ml ; 0.000174 mol/l
Class :	Soluble
Log S (Ali) :	-3.61
Solubility :	0.0582 mg/ml ; 0.000244 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.62
Solubility :	0.00573 mg/ml ; 0.000024 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.85

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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