tert-Butyl 3,3-difluoro-4-oxopiperidine-1-carboxylate hydrate

Introduction

CAS No. :	1400264-85-8	MDL No. :	MFCD19443979
Formula :	C10H17F2NO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IEESRSKOIOREKD-UHFFFAOYSA-N
M.W :	253.24	Pubchem ID :	71307759
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	59.98
TPSA :	55.84 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) :	-7.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.12
Log Po/w (XLOGP3) :	0.83
Log Po/w (WLOGP) :	2.23
Log Po/w (MLOGP) :	0.22
Log Po/w (SILICOS-IT) :	1.6
Consensus Log Po/w :	1.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.74
Solubility :	4.66 mg/ml ; 0.0184 mol/l
Class :	Very soluble
Log S (Ali) :	-1.59
Solubility :	6.58 mg/ml ; 0.026 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.95
Solubility :	2.86 mg/ml ; 0.0113 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.49

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P270-P301+P312-P330	UN#:
Hazard Statements:	H302-H315-H320-H335	Packing Group:
GHS Pictogram:

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