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

Introduction

CAS No. :	873779-30-7	MDL No. :	MFCD10566052
Formula :	C17H21BrN2O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SMSXNHRWSYLACX-UHFFFAOYSA-N
M.W :	381.26	Pubchem ID :	45789934
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.53
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	98.99
TPSA :	58.64 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) :	-6.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.28
Log Po/w (XLOGP3) :	2.69
Log Po/w (WLOGP) :	2.72
Log Po/w (MLOGP) :	2.81
Log Po/w (SILICOS-IT) :	2.86
Consensus Log Po/w :	2.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.89
Solubility :	0.0487 mg/ml ; 0.000128 mol/l
Class :	Soluble
Log S (Ali) :	-3.57
Solubility :	0.102 mg/ml ; 0.000267 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.01
Solubility :	0.00371 mg/ml ; 0.00000973 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.16

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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