Ethyl 4-hydroxy-4-(2-(2-hydroxyethyl)phenyl)piperidine-1-carboxylate

Introduction

CAS No. :	173943-92-5	MDL No. :	MFCD26405743
Formula :	C16H23NO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SRDFYDCDZHTOIY-UHFFFAOYSA-N
M.W :	293.36	Pubchem ID :	10851269
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.56
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	83.41
TPSA :	70.0 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.81
Log Po/w (XLOGP3) :	1.23
Log Po/w (WLOGP) :	1.17
Log Po/w (MLOGP) :	1.35
Log Po/w (SILICOS-IT) :	2.12
Consensus Log Po/w :	1.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.25
Solubility :	1.65 mg/ml ; 0.00563 mol/l
Class :	Soluble
Log S (Ali) :	-2.3
Solubility :	1.48 mg/ml ; 0.00504 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.24
Solubility :	0.168 mg/ml ; 0.000571 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.48

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

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