(9,9-Dimethyl-9H-fluoren-2-yl)boronic acid

Introduction

CAS No. :	333432-28-3	MDL No. :	MFCD08704227
Formula :	C15H15BO2	Boiling Point :	No data available
Linear Structure Formula :	(HO)2BC6H3C6H4(C(CH3)2)	InChI Key :	DMDPAJOXRYGXCB-UHFFFAOYSA-N
M.W :	238.09	Pubchem ID :	22348454
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.2
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	74.21
TPSA :	40.46 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) :	-5.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.33
Log Po/w (WLOGP) :	1.67
Log Po/w (MLOGP) :	2.28
Log Po/w (SILICOS-IT) :	1.86
Consensus Log Po/w :	1.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.84
Solubility :	0.0343 mg/ml ; 0.000144 mol/l
Class :	Soluble
Log S (Ali) :	-3.86
Solubility :	0.0331 mg/ml ; 0.000139 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.85
Solubility :	0.00339 mg/ml ; 0.0000142 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.7

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338	UN#:
Hazard Statements:	H319	Packing Group:
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine