7-Hydroxy-4-methyl-2,3-dihydro-1H-inden-1-one

Introduction

CAS No. :	67901-82-0	MDL No. :	MFCD07369719
Formula :	C10H10O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FXEWVKMVYBQMET-UHFFFAOYSA-N
M.W :	162.19	Pubchem ID :	12436244
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.48
TPSA :	37.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.85
Log Po/w (XLOGP3) :	2.23
Log Po/w (WLOGP) :	1.83
Log Po/w (MLOGP) :	1.35
Log Po/w (SILICOS-IT) :	2.73
Consensus Log Po/w :	2.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.62
Solubility :	0.389 mg/ml ; 0.0024 mol/l
Class :	Soluble
Log S (Ali) :	-2.65
Solubility :	0.364 mg/ml ; 0.00225 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.92
Solubility :	0.196 mg/ml ; 0.00121 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338	UN#:
Hazard Statements:	H302-H319	Packing Group:
GHS Pictogram:

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