tert-Butyl 4-aminopiperidine-1-carboxylate hydrochloride

Introduction

CAS No. :	189819-75-8	MDL No. :	MFCD01321014
Formula :	C10H21ClN2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KLOQZAJAQQKCNC-UHFFFAOYSA-N
M.W :	236.74	Pubchem ID :	2756033
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.9
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	66.27
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) :	-6.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.53
Log Po/w (WLOGP) :	1.77
Log Po/w (MLOGP) :	1.15
Log Po/w (SILICOS-IT) :	0.32
Consensus Log Po/w :	0.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.07
Solubility :	2.0 mg/ml ; 0.00844 mol/l
Class :	Soluble
Log S (Ali) :	-2.31
Solubility :	1.17 mg/ml ; 0.00495 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.92
Solubility :	28.5 mg/ml ; 0.12 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.21

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

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