Spiro[indoline-3,4'-piperidin]-2-one hydrochloride

Introduction

CAS No. :	356072-46-3	MDL No. :	MFCD15071694
Formula :	C12H15ClN2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MYFMLWOZVQXZNY-UHFFFAOYSA-N
M.W :	238.71	Pubchem ID :	22380589
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	72.41
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) :	-6.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.49
Log Po/w (WLOGP) :	1.11
Log Po/w (MLOGP) :	1.72
Log Po/w (SILICOS-IT) :	2.1
Consensus Log Po/w :	1.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.54
Solubility :	0.694 mg/ml ; 0.00291 mol/l
Class :	Soluble
Log S (Ali) :	-1.96
Solubility :	2.61 mg/ml ; 0.0109 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-4.04
Solubility :	0.0216 mg/ml ; 0.0000906 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:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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