1'-Benzyl-6-chloro-3H-spiro[furo[3,4-c]pyridine-1,4'-piperidin]-3-one

Introduction

CAS No. :	1017598-71-8	MDL No. :	MFCD30730081
Formula :	C18H17ClN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MLRDSYVHEMKKPC-UHFFFAOYSA-N
M.W :	328.79	Pubchem ID :	86634713
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	91.67
TPSA :	42.43 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.67
Log Po/w (XLOGP3) :	3.12
Log Po/w (WLOGP) :	2.76
Log Po/w (MLOGP) :	2.78
Log Po/w (SILICOS-IT) :	3.78
Consensus Log Po/w :	3.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.1
Solubility :	0.0262 mg/ml ; 0.0000798 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.68
Solubility :	0.0687 mg/ml ; 0.000209 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.15
Solubility :	0.000232 mg/ml ; 0.000000706 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.47

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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