tert-Butyl 4-(2-aminoethyl)-4-hydroxypiperidine-1-carboxylate

Introduction

CAS No. :	1179338-62-5	MDL No. :	MFCD11111570
Formula :	C12H24N2O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UYDYNQSSAMMVRM-UHFFFAOYSA-N
M.W :	244.33	Pubchem ID :	45789931
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.92
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	70.11
TPSA :	75.79 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) :	-7.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.5
Log Po/w (XLOGP3) :	0.77
Log Po/w (WLOGP) :	0.72
Log Po/w (MLOGP) :	0.61
Log Po/w (SILICOS-IT) :	0.6
Consensus Log Po/w :	1.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.51
Solubility :	7.55 mg/ml ; 0.0309 mol/l
Class :	Very soluble
Log S (Ali) :	-1.94
Solubility :	2.79 mg/ml ; 0.0114 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.38
Solubility :	10.3 mg/ml ; 0.0422 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.39

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

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