tert-Butyl 4-hydroxy-3,3-dimethylpiperidine-1-carboxylate

Introduction

CAS No. :	143306-65-4	MDL No. :	MFCD11977343
Formula :	C12H23NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QZMUVNRDYLNZDA-UHFFFAOYSA-N
M.W :	229.32	Pubchem ID :	53393265
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.92
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	67.11
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) :	-6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.86
Log Po/w (XLOGP3) :	1.81
Log Po/w (WLOGP) :	1.63
Log Po/w (MLOGP) :	1.44
Log Po/w (SILICOS-IT) :	1.14
Consensus Log Po/w :	1.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.2
Solubility :	1.43 mg/ml ; 0.00625 mol/l
Class :	Soluble
Log S (Ali) :	-2.47
Solubility :	0.769 mg/ml ; 0.00335 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.47
Solubility :	7.79 mg/ml ; 0.034 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.79

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P301+P310	UN#:	2810
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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