1214028-87-1 2-Methyl-1,3,7-triazaspiro[4.5]dec-2-en-4-one hydrochloride

Introduction

CAS No. :	1214028-87-1	MDL No. :	MFCD11869758
Formula :	C8H14ClN3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KZPDXOKBRNNZFK-UHFFFAOYSA-N
M.W :	203.67	Pubchem ID :	44119207
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	63.99
TPSA :	53.49 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) :	-7.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.08
Log Po/w (WLOGP) :	-0.68
Log Po/w (MLOGP) :	0.86
Log Po/w (SILICOS-IT) :	1.48
Consensus Log Po/w :	0.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.05
Solubility :	18.1 mg/ml ; 0.0886 mol/l
Class :	Very soluble
Log S (Ali) :	-0.59
Solubility :	52.2 mg/ml ; 0.256 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.21
Solubility :	1.25 mg/ml ; 0.00612 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.72

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

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