752234-64-3 tert-Butyl 5-methoxy-2-oxospiro[indoline-3,4'-piperidine]-1'-carboxylate

Introduction

CAS No. :	752234-64-3	MDL No. :	MFCD10566055
Formula :	C18H24N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ICAYJBMICZNBCC-UHFFFAOYSA-N
M.W :	332.39	Pubchem ID :	17973626
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.56
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	97.78
TPSA :	67.87 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 :	No
Log Kp (skin permeation) :	-6.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.25
Log Po/w (XLOGP3) :	1.97
Log Po/w (WLOGP) :	1.96
Log Po/w (MLOGP) :	1.88
Log Po/w (SILICOS-IT) :	2.24
Consensus Log Po/w :	2.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.06
Solubility :	0.288 mg/ml ; 0.000865 mol/l
Class :	Soluble
Log S (Ali) :	-3.02
Solubility :	0.317 mg/ml ; 0.000953 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.32
Solubility :	0.0158 mg/ml ; 0.0000476 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.18

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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