852204-67-2 Dimethyl (4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)phosphonate

Introduction

CAS No. :	852204-67-2	MDL No. :	MFCD22415448
Formula :	C14H22BO5P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CUAVYPNLRRVECY-UHFFFAOYSA-N
M.W :	312.11	Pubchem ID :	59643963
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.57
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	84.06
TPSA :	63.8 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.02
Log Po/w (WLOGP) :	2.1
Log Po/w (MLOGP) :	0.85
Log Po/w (SILICOS-IT) :	0.97
Consensus Log Po/w :	1.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.0
Solubility :	0.316 mg/ml ; 0.00101 mol/l
Class :	Soluble
Log S (Ali) :	-2.99
Solubility :	0.321 mg/ml ; 0.00103 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.25
Solubility :	0.0174 mg/ml ; 0.0000558 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.87

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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