3,3-Pentamethylene glutarimide

Introduction

CAS No. :	1130-32-1	MDL No. :	MFCD00023872
Formula :	C10H15NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FNIPRNMPSXNBDI-UHFFFAOYSA-N
M.W :	181.23	Pubchem ID :	14324
Synonyms :		Chemical Name :	3,3-Pentamethylene glutarimide

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	52.81
TPSA :	46.17 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.57
Log Po/w (XLOGP3) :	1.56
Log Po/w (WLOGP) :	0.99
Log Po/w (MLOGP) :	1.61
Log Po/w (SILICOS-IT) :	2.09
Consensus Log Po/w :	1.56

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.95
Solubility :	2.05 mg/ml ; 0.0113 mol/l
Class :	Very soluble
Log S (Ali) :	-2.14
Solubility :	1.31 mg/ml ; 0.00725 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.47
Solubility :	0.61 mg/ml ; 0.00337 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.9

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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