tert-Butyl 6-bromo-2-oxospiro[indoline-3,3'-pyrrolidine]-1'-carboxylate

Introduction

CAS No. :	2089310-17-6	MDL No. :	MFCD29761999
Formula :	C16H19BrN2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LBJXRVWVJVXJBC-UHFFFAOYSA-N
M.W :	367.24	Pubchem ID :	92134372
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	94.18
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 :	Yes
Log Kp (skin permeation) :	-6.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.14
Log Po/w (XLOGP3) :	2.34
Log Po/w (WLOGP) :	2.33
Log Po/w (MLOGP) :	2.57
Log Po/w (SILICOS-IT) :	2.61
Consensus Log Po/w :	2.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.59
Solubility :	0.0933 mg/ml ; 0.000254 mol/l
Class :	Soluble
Log S (Ali) :	-3.21
Solubility :	0.226 mg/ml ; 0.000615 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.74
Solubility :	0.00662 mg/ml ; 0.000018 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.66

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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