tert-Butyl 4-oxo-3-phenylpiperidine-1-carboxylate

Introduction

CAS No. :	632352-56-8	MDL No. :	MFCD08669341
Formula :	C16H21NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SIZBVZFDWNCKJM-UHFFFAOYSA-N
M.W :	275.34	Pubchem ID :	23643714
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	81.28
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) :	-6.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.85
Log Po/w (XLOGP3) :	2.26
Log Po/w (WLOGP) :	2.6
Log Po/w (MLOGP) :	2.1
Log Po/w (SILICOS-IT) :	2.47
Consensus Log Po/w :	2.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.93
Solubility :	0.324 mg/ml ; 0.00118 mol/l
Class :	Soluble
Log S (Ali) :	-2.88
Solubility :	0.367 mg/ml ; 0.00133 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.68
Solubility :	0.0578 mg/ml ; 0.00021 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.78

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

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