2-Phenyl-1H-indene-1,3(2H)-dione

Introduction

CAS No. :	83-12-5	MDL No. :	MFCD00003782
Formula :	C15H10O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NFBAXHOPROOJAW-UHFFFAOYSA-N
M.W :	222.24	Pubchem ID :	4760
Synonyms :	Rectadione;2-Phenylindandione;Merck Lipha Santé Brand of Phenindione;Goldshield Brand of Phenindione;Fenilin;Phenyline;Fenindion;Dindevan;Phenylindanedione;NSC 41693;2-Phenyl-1,3-Indandione;phenylindandione	Chemical Name :	2-Phenyl-1H-indene-1,3(2H)-dione

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.07
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	64.4
TPSA :	34.14 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) :	-5.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.81
Log Po/w (XLOGP3) :	2.9
Log Po/w (WLOGP) :	2.85
Log Po/w (MLOGP) :	2.12
Log Po/w (SILICOS-IT) :	3.62
Consensus Log Po/w :	2.66

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.5
Solubility :	0.0701 mg/ml ; 0.000315 mol/l
Class :	Soluble
Log S (Ali) :	-3.28
Solubility :	0.117 mg/ml ; 0.000528 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.3
Solubility :	0.00112 mg/ml ; 0.00000504 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.41

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P280-P301+P310	UN#:	2811
Hazard Statements:	H301-H317	Packing Group:	Ⅲ
GHS Pictogram:

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