6-Bromo-2',3',5',6'-tetrahydrospiro[indoline-3,4'-pyran]-2-one

Introduction

CAS No. :	1190861-43-8	MDL No. :	MFCD19703313
Formula :	C12H12BrNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WGDOZEMHDIATQE-UHFFFAOYSA-N
M.W :	282.13	Pubchem ID :	66953489
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 :	1.0
Molar Refractivity :	67.52
TPSA :	38.33 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.29
Log Po/w (XLOGP3) :	1.66
Log Po/w (WLOGP) :	1.88
Log Po/w (MLOGP) :	2.12
Log Po/w (SILICOS-IT) :	3.06
Consensus Log Po/w :	2.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.91
Solubility :	0.345 mg/ml ; 0.00122 mol/l
Class :	Soluble
Log S (Ali) :	-2.08
Solubility :	2.35 mg/ml ; 0.00834 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.58
Solubility :	0.00751 mg/ml ; 0.0000266 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.57

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

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