tert-Butyl 3-hydroxy-3-methylpiperidine-1-carboxylate

Introduction

CAS No. :	1104083-27-3	MDL No. :	MFCD13194152
Formula :	C11H21NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IWWAIZZOPVWORI-UHFFFAOYSA-N
M.W :	215.29	Pubchem ID :	57416953
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.91
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	62.6
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) :	-6.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.67
Log Po/w (XLOGP3) :	1.17
Log Po/w (WLOGP) :	1.39
Log Po/w (MLOGP) :	1.15
Log Po/w (SILICOS-IT) :	1.04
Consensus Log Po/w :	1.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.71
Solubility :	4.16 mg/ml ; 0.0193 mol/l
Class :	Very soluble
Log S (Ali) :	-1.81
Solubility :	3.33 mg/ml ; 0.0155 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.31
Solubility :	10.5 mg/ml ; 0.0488 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.78

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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