1351501-44-4 4-(N-Boc-aminomethyl)-3-fluorobenzeneboronic acid pinacol ester

Introduction

CAS No. :	1351501-44-4	MDL No. :	MFCD22494714
Formula :	C18H27BFNO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SAUVAJYHMCIQNE-UHFFFAOYSA-N
M.W :	351.22	Pubchem ID :	66980292
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.61
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	96.39
TPSA :	56.79 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 :	Yes
Log Kp (skin permeation) :	-5.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.51
Log Po/w (WLOGP) :	3.42
Log Po/w (MLOGP) :	2.22
Log Po/w (SILICOS-IT) :	2.68
Consensus Log Po/w :	2.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.01
Solubility :	0.0343 mg/ml ; 0.0000976 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.39
Solubility :	0.0144 mg/ml ; 0.0000411 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.59
Solubility :	0.000901 mg/ml ; 0.00000256 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.39

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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