2-(3-(Difluoromethyl)phenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Introduction

CAS No. :	627525-89-7	MDL No. :	MFCD18733446
Formula :	C13H17BF2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JELHVFORSVSSJD-UHFFFAOYSA-N
M.W :	254.08	Pubchem ID :	22240167
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.54
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	67.99
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) :	-5.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.53
Log Po/w (WLOGP) :	3.44
Log Po/w (MLOGP) :	2.55
Log Po/w (SILICOS-IT) :	2.73
Consensus Log Po/w :	2.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.75
Solubility :	0.0448 mg/ml ; 0.000176 mol/l
Class :	Soluble
Log S (Ali) :	-3.6
Solubility :	0.0635 mg/ml ; 0.00025 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.61
Solubility :	0.00627 mg/ml ; 0.0000247 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.95

Signal Word:	Danger	Class:	8
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340+P312-P305+P351+P338-P310-P332+P313-P362-P403+P233-P405-P501	UN#:	1760
Hazard Statements:	H315-H318-H335	Packing Group:	Ⅲ
GHS Pictogram:

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