Ethyl 6-phenylpiperidine-2-carboxylate

Introduction

CAS No. :	1137664-24-4	MDL No. :	MFCD06410519
Formula :	C14H19NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DOYDSCPXUVCTPG-UHFFFAOYSA-N
M.W :	233.31	Pubchem ID :	24730210
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	70.94
TPSA :	38.33 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.4
Log Po/w (XLOGP3) :	2.49
Log Po/w (WLOGP) :	1.73
Log Po/w (MLOGP) :	2.12
Log Po/w (SILICOS-IT) :	2.52
Consensus Log Po/w :	2.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.85
Solubility :	0.328 mg/ml ; 0.0014 mol/l
Class :	Soluble
Log S (Ali) :	-2.94
Solubility :	0.268 mg/ml ; 0.00115 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.86
Solubility :	0.0319 mg/ml ; 0.000137 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.62

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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