N-(1-Oxo-2,3-dihydro-1H-inden-5-yl)acetamide

Introduction

CAS No. :	58161-35-6	MDL No. :	MFCD00099465
Formula :	C11H11NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GHUPGGYDRVSZSW-UHFFFAOYSA-N
M.W :	189.21	Pubchem ID :	312894
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.27
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	53.8
TPSA :	46.17 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.57
Log Po/w (XLOGP3) :	0.84
Log Po/w (WLOGP) :	1.58
Log Po/w (MLOGP) :	1.08
Log Po/w (SILICOS-IT) :	2.28
Consensus Log Po/w :	1.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.73
Solubility :	3.54 mg/ml ; 0.0187 mol/l
Class :	Very soluble
Log S (Ali) :	-1.39
Solubility :	7.66 mg/ml ; 0.0405 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.51
Solubility :	0.059 mg/ml ; 0.000312 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.58

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H312-H332	Packing Group:	N/A
GHS Pictogram:

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