Benzyl 3,3-difluoro-4-oxopiperidine-1-carboxylate

Introduction

CAS No. :	1283720-88-6	MDL No. :	MFCD16250753
Formula :	C13H13F2NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZXYASFDYICUYRF-UHFFFAOYSA-N
M.W :	269.24	Pubchem ID :	75529770
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.38
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	66.96
TPSA :	46.61 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.13
Log Po/w (XLOGP3) :	1.82
Log Po/w (WLOGP) :	2.54
Log Po/w (MLOGP) :	1.59
Log Po/w (SILICOS-IT) :	2.36
Consensus Log Po/w :	2.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.63
Solubility :	0.638 mg/ml ; 0.00237 mol/l
Class :	Soluble
Log S (Ali) :	-2.42
Solubility :	1.03 mg/ml ; 0.00381 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.65
Solubility :	0.0599 mg/ml ; 0.000222 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.33

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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