Spiro[cyclopropane-1,3'-indolin]-2'-one

Introduction

CAS No. :	13861-75-1	MDL No. :	MFCD11934419
Formula :	C10H9NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LBBWIBWOPGDMAJ-UHFFFAOYSA-N
M.W :	159.19	Pubchem ID :	12701643
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	49.12
TPSA :	29.1 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.73
Log Po/w (XLOGP3) :	1.12
Log Po/w (WLOGP) :	1.04
Log Po/w (MLOGP) :	1.76
Log Po/w (SILICOS-IT) :	2.35
Consensus Log Po/w :	1.6

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.9
Solubility :	1.99 mg/ml ; 0.0125 mol/l
Class :	Very soluble
Log S (Ali) :	-1.32
Solubility :	7.54 mg/ml ; 0.0474 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.42
Solubility :	0.0611 mg/ml ; 0.000384 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.88

Signal Word:	Warning	Class:
Precautionary Statements:	P280	UN#:
Hazard Statements:	H302-H317	Packing Group:
GHS Pictogram:

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