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

Introduction

CAS No. :	2103402-31-7	MDL No. :	MFCD10566053
Formula :	C17H21ClN2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RNXZBWKYWNTRSG-UHFFFAOYSA-N
M.W :	336.81	Pubchem ID :	45789694
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 :	96.3
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) :	-6.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.26
Log Po/w (XLOGP3) :	2.63
Log Po/w (WLOGP) :	2.61
Log Po/w (MLOGP) :	2.69
Log Po/w (SILICOS-IT) :	2.82
Consensus Log Po/w :	2.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.58
Solubility :	0.0886 mg/ml ; 0.000263 mol/l
Class :	Soluble
Log S (Ali) :	-3.51
Solubility :	0.104 mg/ml ; 0.000308 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.81
Solubility :	0.00524 mg/ml ; 0.0000156 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.01

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine