tert-Butyl 4-(2-hydroxyethyl)-4-methylpiperidine-1-carboxylate

Introduction

CAS No. :	236406-33-0	MDL No. :	MFCD22628147
Formula :	C13H25NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RXLUHODTRLEMKU-UHFFFAOYSA-N
M.W :	243.34	Pubchem ID :	23282847
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.92
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	71.92
TPSA :	49.77 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) :	-6.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.94
Log Po/w (XLOGP3) :	1.92
Log Po/w (WLOGP) :	2.03
Log Po/w (MLOGP) :	1.71
Log Po/w (SILICOS-IT) :	1.81
Consensus Log Po/w :	2.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.23
Solubility :	1.44 mg/ml ; 0.00591 mol/l
Class :	Soluble
Log S (Ali) :	-2.59
Solubility :	0.627 mg/ml ; 0.00258 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.12
Solubility :	1.84 mg/ml ; 0.00757 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.29

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

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