6'-Aminospiro[cyclopropane-1,3'-indolin]-2'-one

Introduction

CAS No. :	811803-24-4	MDL No. :	MFCD27922326
Formula :	C10H10N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PIYHHKVDZALDMC-UHFFFAOYSA-N
M.W :	174.20	Pubchem ID :	72698786
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	53.52
TPSA :	55.12 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.37
Log Po/w (XLOGP3) :	0.44
Log Po/w (WLOGP) :	0.63
Log Po/w (MLOGP) :	1.14
Log Po/w (SILICOS-IT) :	1.59
Consensus Log Po/w :	1.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.54
Solubility :	5.04 mg/ml ; 0.0289 mol/l
Class :	Very soluble
Log S (Ali) :	-1.17
Solubility :	11.9 mg/ml ; 0.0683 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.06
Solubility :	0.15 mg/ml ; 0.000861 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.16

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362-P403+P233-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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