(3-((Dimethylamino)methyl)-4-fluorophenyl)boronic acid

Introduction

CAS No. :	1704063-96-6	MDL No. :	MFCD27935575
Formula :	C9H13BFNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DOELLJCGVGGUBJ-UHFFFAOYSA-N
M.W :	197.01	Pubchem ID :	75485790
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	53.7
TPSA :	43.7 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.76
Log Po/w (WLOGP) :	-0.16
Log Po/w (MLOGP) :	0.8
Log Po/w (SILICOS-IT) :	-0.41
Consensus Log Po/w :	0.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.66
Solubility :	4.32 mg/ml ; 0.0219 mol/l
Class :	Very soluble
Log S (Ali) :	-1.26
Solubility :	10.9 mg/ml ; 0.0553 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.09
Solubility :	1.61 mg/ml ; 0.00818 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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