1-Boc-4-fluoro-4-piperidinecarboxylic Acid

Introduction

CAS No. :	614731-04-3	MDL No. :	MFCD08062530
Formula :	C11H18FNO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NRQOTEPIFSRDMH-UHFFFAOYSA-N
M.W :	247.26	Pubchem ID :	21050397
Synonyms :		Chemical Name :	1-Boc-4-fluoro-4-piperidinecarboxylic Acid

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.82
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	63.26
TPSA :	66.84 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.07
Log Po/w (XLOGP3) :	1.4
Log Po/w (WLOGP) :	1.85
Log Po/w (MLOGP) :	1.17
Log Po/w (SILICOS-IT) :	0.93
Consensus Log Po/w :	1.48

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.99
Solubility :	2.52 mg/ml ; 0.0102 mol/l
Class :	Very soluble
Log S (Ali) :	-2.41
Solubility :	0.967 mg/ml ; 0.00391 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.15
Solubility :	17.4 mg/ml ; 0.0705 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.27

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

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