tert-Butyl 4-(aminomethyl)-4-hydroxypiperidine-1-carboxylate oxalate

Introduction

CAS No. :	1588440-96-3	MDL No. :	MFCD27923424
Formula :	C13H24N2O7	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HKSRFBZYCJTGCW-UHFFFAOYSA-N
M.W :	320.34	Pubchem ID :	72183433
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.77
Num. rotatable bonds :	5
Num. H-bond acceptors :	8.0
Num. H-bond donors :	4.0
Molar Refractivity :	80.58
TPSA :	150.39 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-10.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.71
Log Po/w (XLOGP3) :	-2.67
Log Po/w (WLOGP) :	-0.52
Log Po/w (MLOGP) :	-0.88
Log Po/w (SILICOS-IT) :	0.22
Consensus Log Po/w :	-0.43

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.11

Water Solubility

Log S (ESOL) :	0.19
Solubility :	492.0 mg/ml ; 1.53 mol/l
Class :	Highly soluble
Log S (Ali) :	0.06
Solubility :	369.0 mg/ml ; 1.15 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.97
Solubility :	34.2 mg/ml ; 0.107 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.68

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

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