6-(tert-Butyl)-2,3-dihydro-1H-inden-1-one

Introduction

CAS No. :	162752-17-2	MDL No. :	MFCD11590864
Formula :	C13H16O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VICFYSNYODVXCU-UHFFFAOYSA-N
M.W :	188.27	Pubchem ID :	18402883
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.46
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	58.76
TPSA :	17.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.5
Log Po/w (XLOGP3) :	3.34
Log Po/w (WLOGP) :	3.11
Log Po/w (MLOGP) :	2.85
Log Po/w (SILICOS-IT) :	3.94
Consensus Log Po/w :	3.15

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.36
Solubility :	0.0817 mg/ml ; 0.000434 mol/l
Class :	Soluble
Log S (Ali) :	-3.38
Solubility :	0.0793 mg/ml ; 0.000421 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.33
Solubility :	0.00885 mg/ml ; 0.000047 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.73

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319	Packing Group:	N/A
GHS Pictogram:

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