1224895-26-4 1H-Spiro[furo[3,4-c]pyridine-3,4'-piperidine] hydrochloride

Introduction

CAS No. :	1224895-26-4	MDL No. :	MFCD12964170
Formula :	C11H15ClN2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NJVJRNWMOIAJAA-UHFFFAOYSA-N
M.W :	226.70	Pubchem ID :	127264600
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.55
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	63.82
TPSA :	34.15 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.79
Log Po/w (WLOGP) :	1.35
Log Po/w (MLOGP) :	0.86
Log Po/w (SILICOS-IT) :	2.24
Consensus Log Po/w :	1.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.04
Solubility :	2.07 mg/ml ; 0.00914 mol/l
Class :	Soluble
Log S (Ali) :	-1.09
Solubility :	18.5 mg/ml ; 0.0816 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.47
Solubility :	0.0772 mg/ml ; 0.00034 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.54

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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