tert-Butyl 1,2,6-triazaspiro[2.5]oct-1-ene-6-carboxylate

Introduction

CAS No. :	1620483-21-7	MDL No. :	MFCD31922729
Formula :	C10H17N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KSWQVISMOCJORL-UHFFFAOYSA-N
M.W :	211.26	Pubchem ID :	125500606
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.9
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	66.02
TPSA :	54.26 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.72
Log Po/w (XLOGP3) :	1.52
Log Po/w (WLOGP) :	0.37
Log Po/w (MLOGP) :	1.55
Log Po/w (SILICOS-IT) :	0.94
Consensus Log Po/w :	1.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.91
Solubility :	2.6 mg/ml ; 0.0123 mol/l
Class :	Very soluble
Log S (Ali) :	-2.27
Solubility :	1.14 mg/ml ; 0.0054 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.59
Solubility :	5.44 mg/ml ; 0.0258 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.94

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P240-P210-P241-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313	UN#:	1325
Hazard Statements:	H315-H319-H228	Packing Group:	Ⅱ
GHS Pictogram:

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