13625-39-3 1,3,8-Triazaspiro[4.5]decane-2,4-dione

Introduction

CAS No. :	13625-39-3	MDL No. :	MFCD06660736
Formula :	C7H11N3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HRSWSISJJJDBOQ-UHFFFAOYSA-N
M.W :	169.18	Pubchem ID :	120989
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.71
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	52.51
TPSA :	70.23 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-8.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.81
Log Po/w (XLOGP3) :	-1.13
Log Po/w (WLOGP) :	-2.19
Log Po/w (MLOGP) :	-1.03
Log Po/w (SILICOS-IT) :	0.08
Consensus Log Po/w :	-0.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.18
Solubility :	113.0 mg/ml ; 0.665 mol/l
Class :	Very soluble
Log S (Ali) :	0.15
Solubility :	237.0 mg/ml ; 1.4 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.73
Solubility :	3.12 mg/ml ; 0.0185 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 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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