tert-Butyl 4-guanidinopiperidine-1-carboxylate hydrochloride

Introduction

CAS No. :	885049-08-1	MDL No. :	MFCD09999149
Formula :	C11H23ClN4O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HYZASXQVPHIDOS-UHFFFAOYSA-N
M.W :	278.78	Pubchem ID :	45789692
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.82
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	77.46
TPSA :	91.44 Ų

Pharmacokinetics

GI absorption :	High
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) :	-7.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.3
Log Po/w (WLOGP) :	1.29
Log Po/w (MLOGP) :	0.9
Log Po/w (SILICOS-IT) :	-0.36
Consensus Log Po/w :	0.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.06
Solubility :	2.44 mg/ml ; 0.00876 mol/l
Class :	Soluble
Log S (Ali) :	-2.82
Solubility :	0.422 mg/ml ; 0.00151 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.07
Solubility :	23.9 mg/ml ; 0.0859 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.57

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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