(S)-tert-Butyl 3-((tert-butoxycarbonyl)amino)piperidine-1-carboxylate

Introduction

CAS No. :	1217710-80-9	MDL No. :	MFCD09701971
Formula :	C15H28N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	300.39	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.87
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	85.14
TPSA :	67.87 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) :	-6.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.32
Log Po/w (XLOGP3) :	2.37
Log Po/w (WLOGP) :	2.53
Log Po/w (MLOGP) :	1.7
Log Po/w (SILICOS-IT) :	1.15
Consensus Log Po/w :	2.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.73
Solubility :	0.555 mg/ml ; 0.00185 mol/l
Class :	Soluble
Log S (Ali) :	-3.44
Solubility :	0.11 mg/ml ; 0.000367 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.21
Solubility :	1.84 mg/ml ; 0.00611 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.22

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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