7-Benzyl-1-oxo-2,7-diazaspiro[3.5]nonane

Introduction

CAS No. :	1334536-88-7	MDL No. :	MFCD27987069
Formula :	C14H18N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DGBWUOGTMKZEEP-UHFFFAOYSA-N
M.W :	230.31	Pubchem ID :	67387029
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	74.3
TPSA :	32.34 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.18
Log Po/w (XLOGP3) :	1.13
Log Po/w (WLOGP) :	0.49
Log Po/w (MLOGP) :	2.49
Log Po/w (SILICOS-IT) :	2.34
Consensus Log Po/w :	1.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.11
Solubility :	1.79 mg/ml ; 0.00778 mol/l
Class :	Soluble
Log S (Ali) :	-1.4
Solubility :	9.11 mg/ml ; 0.0395 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-4.01
Solubility :	0.0223 mg/ml ; 0.0000968 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.27

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

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