tert-Butyl 3-amino-3-methylpiperidine-1-carboxylate

Introduction

CAS No. :	1158759-06-8	MDL No. :	MFCD12408576
Formula :	C11H22N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BSSYZMZEARMCMK-UHFFFAOYSA-N
M.W :	214.31	Pubchem ID :	20816952
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 :	64.15
TPSA :	55.56 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) :	-6.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.72
Log Po/w (XLOGP3) :	0.91
Log Po/w (WLOGP) :	1.35
Log Po/w (MLOGP) :	1.15
Log Po/w (SILICOS-IT) :	0.8
Consensus Log Po/w :	1.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.54
Solubility :	6.12 mg/ml ; 0.0286 mol/l
Class :	Very soluble
Log S (Ali) :	-1.66
Solubility :	4.66 mg/ml ; 0.0218 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.53
Solubility :	6.35 mg/ml ; 0.0296 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.74

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

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