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

Introduction

CAS No. :	100510-66-5	MDL No. :	MFCD24555999
Formula :	C12H14N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IHGQTAJGOPOWQT-UHFFFAOYSA-N
M.W :	202.25	Pubchem ID :	13589230
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	63.14
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 :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.66
Log Po/w (XLOGP3) :	1.52
Log Po/w (WLOGP) :	1.47
Log Po/w (MLOGP) :	1.72
Log Po/w (SILICOS-IT) :	2.05
Consensus Log Po/w :	1.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.35
Solubility :	0.909 mg/ml ; 0.00449 mol/l
Class :	Soluble
Log S (Ali) :	-2.29
Solubility :	1.05 mg/ml ; 0.00518 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.63
Solubility :	0.0471 mg/ml ; 0.000233 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.42

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

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