2-(9,9-Dimethyl-9H-fluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Introduction

CAS No. :	569343-09-5	MDL No. :	MFCD08704229
Formula :	C21H25BO2	Boiling Point :	-
Linear Structure Formula :	C12H7C(CH3)2B(O2C2(CH3)4)	InChI Key :	DAZFRJAIIUPRQZ-UHFFFAOYSA-N
M.W :	320.23	Pubchem ID :	45358694
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.43
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	100.86
TPSA :	18.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	5.41
Log Po/w (WLOGP) :	4.29
Log Po/w (MLOGP) :	3.69
Log Po/w (SILICOS-IT) :	4.46
Consensus Log Po/w :	3.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.54
Solubility :	0.000928 mg/ml ; 0.0000029 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.55
Solubility :	0.000897 mg/ml ; 0.0000028 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.53
Solubility :	0.00000952 mg/ml ; 0.0000000297 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.67

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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