1'H-Spiro[piperidine-4,3'-quinolin]-2'(4'H)-one hydrochloride

Introduction

CAS No. :	1175358-24-3	MDL No. :	MFCD20922007
Formula :	C13H17ClN2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IAVVYQHTRDNXDK-UHFFFAOYSA-N
M.W :	252.74	Pubchem ID :	56965668
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.46
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	77.08
TPSA :	41.13 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) :	-6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.78
Log Po/w (WLOGP) :	1.4
Log Po/w (MLOGP) :	1.98
Log Po/w (SILICOS-IT) :	2.33
Consensus Log Po/w :	1.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.79
Solubility :	0.41 mg/ml ; 0.00162 mol/l
Class :	Soluble
Log S (Ali) :	-2.26
Solubility :	1.38 mg/ml ; 0.00547 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.32
Solubility :	0.012 mg/ml ; 0.0000474 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.43

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

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