1,2,6-Triazaspiro[2.5]oct-1-ene hydrochloride

Introduction

CAS No. :	1803590-98-8	MDL No. :	MFCD28968354
Formula :	C5H10ClN3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IMXHDCAXAAQTBE-UHFFFAOYSA-N
M.W :	147.61	Pubchem ID :	119032111
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	47.15
TPSA :	36.75 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) :	-6.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.0
Log Po/w (WLOGP) :	-0.47
Log Po/w (MLOGP) :	0.81
Log Po/w (SILICOS-IT) :	1.24
Consensus Log Po/w :	0.52

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.39
Solubility :	6.08 mg/ml ; 0.0412 mol/l
Class :	Very soluble
Log S (Ali) :	-1.36
Solubility :	6.43 mg/ml ; 0.0436 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.34
Solubility :	6.81 mg/ml ; 0.0461 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.44

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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